GENERAL INFO

Title: anilofos_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369666
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: -2385.62580026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7290 0.3679 0.7025 2.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3110 -146.2232 -154.9898 -6.9857 -4.1959 -3.1671

JOB |

Energies

Energy Value Units
SCF Done: -2385.62580026 Eh
Zero-point correction 0.310875 Eh
Thermal correction to Energy 0.335249 Eh
Thermal correction to Enthalpy 0.336193 Eh
Thermal correction to Gibbs Free Energy 0.253838 Eh
Sum of electronic and zero-point Energies -2385.314925 Eh
Sum of electronic and thermal Energies -2385.290551 Eh
Sum of electronic and thermal Enthalpies -2385.289607 Eh
Sum of electronic and thermal Free Energies -2385.371962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7290 0.3679 0.7025 2.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3110 -146.2231 -154.9898 -6.9857 -4.1959 -3.1671

JOB |

Energies

Energy Value Units
SCF Done: -2385.62580026 Eh

Energy Value Units
HF -2385.6258003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7291 0.3679 0.7025 2.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3110 -146.2232 -154.9898 -6.9857 -4.1959 -3.1671

JOB |

Energies

Energy Value Units
SCF Done: -2385.62580026 Eh

Energy Value Units
HF -2385.6258003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7291 0.3679 0.7025 2.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3110 -146.2232 -154.9898 -6.9857 -4.1959 -3.1671

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2385.72711428 Eh

Energy Value Units
HF -2385.7271143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4335 0.3553 0.7240 2.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8096 -146.2212 -154.1094 -7.3560 -3.8850 -3.1284

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