GENERAL INFO

Title: 000034249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -993.414501843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2426 -1.3288 -0.0183 2.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1746 -93.1383 -100.1334 5.7575 -0.0664 2.7212

JOB |

Energies

Energy Value Units
SCF Done: -993.414475725 Eh
Zero-point correction 0.242330 Eh
Thermal correction to Energy 0.257379 Eh
Thermal correction to Enthalpy 0.258323 Eh
Thermal correction to Gibbs Free Energy 0.199036 Eh
Sum of electronic and zero-point Energies -993.172146 Eh
Sum of electronic and thermal Energies -993.157097 Eh
Sum of electronic and thermal Enthalpies -993.156153 Eh
Sum of electronic and thermal Free Energies -993.215440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4108 0.9917 0.0136 2.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5650 -94.4559 -100.2370 6.3032 -0.2334 -2.5846

Report data Creative Commons License
This HTML file Creative Commons License