GENERAL INFO

Title: Cyanophos_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388622
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H10NO3PS
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: -1369.24243327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6054 0.2415 -1.8193 5.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6332 -87.2931 -108.4215 -2.1200 -1.2193 1.4893

JOB |

Energies

Energy Value Units
SCF Done: -1369.24243327 Eh
Zero-point correction 0.181991 Eh
Thermal correction to Energy 0.198053 Eh
Thermal correction to Enthalpy 0.198997 Eh
Thermal correction to Gibbs Free Energy 0.134988 Eh
Sum of electronic and zero-point Energies -1369.060443 Eh
Sum of electronic and thermal Energies -1369.044381 Eh
Sum of electronic and thermal Enthalpies -1369.043437 Eh
Sum of electronic and thermal Free Energies -1369.107445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6054 0.2415 -1.8193 5.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6332 -87.2931 -108.4215 -2.1200 -1.2193 1.4893

JOB |

Energies

Energy Value Units
SCF Done: -1369.24243327 Eh

Energy Value Units
HF -1369.2424333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6054 0.2415 -1.8193 5.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6332 -87.2931 -108.4215 -2.1200 -1.2193 1.4893

JOB |

Energies

Energy Value Units
SCF Done: -1369.24243327 Eh

Energy Value Units
HF -1369.2424333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6054 0.2415 -1.8193 5.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6332 -87.2931 -108.4214 -2.1200 -1.2193 1.4893

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1369.32800141 Eh

Energy Value Units
HF -1369.3280014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6352 0.2810 -1.9886 5.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6625 -87.3257 -107.4362 -2.3015 -0.9079 1.3717

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