GENERAL INFO

Title: 000124756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -837.583614318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4711 2.7947 1.5061 6.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3587 -67.7556 -68.6354 8.6456 5.2725 5.3197

JOB |

Energies

Energy Value Units
SCF Done: -837.583639522 Eh
Zero-point correction 0.152226 Eh
Thermal correction to Energy 0.162828 Eh
Thermal correction to Enthalpy 0.163772 Eh
Thermal correction to Gibbs Free Energy 0.115379 Eh
Sum of electronic and zero-point Energies -837.431414 Eh
Sum of electronic and thermal Energies -837.420812 Eh
Sum of electronic and thermal Enthalpies -837.419868 Eh
Sum of electronic and thermal Free Energies -837.468260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4705 3.0681 0.8209 6.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3689 -61.9820 -73.8106 -8.0778 -2.3251 -2.5372

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