GENERAL INFO

Title: Phorate_CONF794_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388064
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H17O2PS3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1963.68532995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2403 -1.6340 -1.0200 2.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8931 -103.0590 -119.0163 6.0901 9.3958 0.3623

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Energies

Energy Value Units
SCF Done: -1963.68532995 Eh
Zero-point correction 0.242497 Eh
Thermal correction to Energy 0.261089 Eh
Thermal correction to Enthalpy 0.262033 Eh
Thermal correction to Gibbs Free Energy 0.193001 Eh
Sum of electronic and zero-point Energies -1963.442833 Eh
Sum of electronic and thermal Energies -1963.424241 Eh
Sum of electronic and thermal Enthalpies -1963.423297 Eh
Sum of electronic and thermal Free Energies -1963.492329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2403 -1.6340 -1.0200 2.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8931 -103.0590 -119.0163 6.0901 9.3958 0.3623

JOB |

Energies

Energy Value Units
SCF Done: -1963.68532995 Eh

Energy Value Units
HF -1963.6853299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2403 -1.6340 -1.0200 2.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8931 -103.0590 -119.0163 6.0901 9.3958 0.3623

JOB |

Energies

Energy Value Units
SCF Done: -1963.68532995 Eh

Energy Value Units
HF -1963.6853299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2403 -1.6340 -1.0200 2.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8931 -103.0590 -119.0163 6.0901 9.3958 0.3623

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1963.76249605 Eh

Energy Value Units
HF -1963.762496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2159 -1.6020 -1.1297 2.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5834 -102.8707 -117.7171 5.8388 9.3186 0.1713

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