GENERAL INFO

Title: 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315416
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C13H15NO2S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -1107.67719662 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1107.67719662 Eh
Zero-point correction 0.254050 Eh
Thermal correction to Energy 0.270729 Eh
Thermal correction to Enthalpy 0.271673 Eh
Thermal correction to Gibbs Free Energy 0.206959 Eh
Sum of electronic and zero-point Energies -1107.423147 Eh
Sum of electronic and thermal Energies -1107.406468 Eh
Sum of electronic and thermal Enthalpies -1107.405524 Eh
Sum of electronic and thermal Free Energies -1107.470238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5276 2.4528 1.2120 4.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3566 -110.7918 -102.1480 -8.5957 -8.5054 8.7270

JOB |

Energies

Energy Value Units
SCF Done: -1107.67719662 Eh

Energy Value Units
HF -1107.6771966 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1107.67719662 Eh

Energy Value Units
HF -1107.6771966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5276 2.4528 1.2120 4.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3566 -110.7918 -102.1480 -8.5957 -8.5054 8.7270

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