GENERAL INFO

Title: Fosthiazate_CONF393_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388365
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H18NO3PS2
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: -1772.34889437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3504 -1.2600 -1.3440 2.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5644 -112.0098 -135.6360 1.0754 -8.9489 -6.2786

JOB |

Energies

Energy Value Units
SCF Done: -1772.34889437 Eh
Zero-point correction 0.275110 Eh
Thermal correction to Energy 0.294601 Eh
Thermal correction to Enthalpy 0.295545 Eh
Thermal correction to Gibbs Free Energy 0.225571 Eh
Sum of electronic and zero-point Energies -1772.073784 Eh
Sum of electronic and thermal Energies -1772.054293 Eh
Sum of electronic and thermal Enthalpies -1772.053349 Eh
Sum of electronic and thermal Free Energies -1772.123324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3504 -1.2600 -1.3440 2.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5644 -112.0098 -135.6360 1.0754 -8.9489 -6.2786

JOB |

Energies

Energy Value Units
SCF Done: -1772.34889437 Eh

Energy Value Units
HF -1772.3488944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3504 -1.2600 -1.3440 2.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5644 -112.0098 -135.6360 1.0754 -8.9489 -6.2786

JOB |

Energies

Energy Value Units
SCF Done: -1772.34889437 Eh

Energy Value Units
HF -1772.3488944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3504 -1.2600 -1.3440 2.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5644 -112.0098 -135.6360 1.0754 -8.9489 -6.2786

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1772.43553999 Eh

Energy Value Units
HF -1772.43554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2235 -1.2978 -1.3369 2.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0235 -111.6382 -134.6369 1.0730 -8.6215 -6.1287

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