GENERAL INFO

Title: anilofos_CONF46_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369665
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H19ClNO3PS2
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: -2385.62938932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2682 0.8634 -0.1317 4.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4521 -154.0336 -151.6889 2.1499 6.8245 -7.1465

JOB |

Energies

Energy Value Units
SCF Done: -2385.62938932 Eh
Zero-point correction 0.311471 Eh
Thermal correction to Energy 0.335532 Eh
Thermal correction to Enthalpy 0.336476 Eh
Thermal correction to Gibbs Free Energy 0.255998 Eh
Sum of electronic and zero-point Energies -2385.317918 Eh
Sum of electronic and thermal Energies -2385.293857 Eh
Sum of electronic and thermal Enthalpies -2385.292913 Eh
Sum of electronic and thermal Free Energies -2385.373391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2682 0.8634 -0.1317 4.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4521 -154.0336 -151.6889 2.1499 6.8245 -7.1465

JOB |

Energies

Energy Value Units
SCF Done: -2385.62938932 Eh

Energy Value Units
HF -2385.6293893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2682 0.8634 -0.1317 4.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4521 -154.0336 -151.6889 2.1499 6.8245 -7.1465

JOB |

Energies

Energy Value Units
SCF Done: -2385.62938932 Eh

Energy Value Units
HF -2385.6293893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2682 0.8634 -0.1317 4.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4521 -154.0336 -151.6889 2.1499 6.8245 -7.1465

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2385.72936075 Eh

Energy Value Units
HF -2385.7293608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3279 0.9250 -0.1544 4.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5045 -153.6855 -150.8367 2.0694 6.3779 -6.8735

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