GENERAL INFO

Title: 000087976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 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: -800.553048887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3861 0.0013 -0.3271 3.4019

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2932 -63.7530 -75.0869 0.0021 -0.7552 0.0075

JOB |

Energies

Energy Value Units
SCF Done: -800.553030242 Eh
Zero-point correction 0.153769 Eh
Thermal correction to Energy 0.164922 Eh
Thermal correction to Enthalpy 0.165866 Eh
Thermal correction to Gibbs Free Energy 0.115410 Eh
Sum of electronic and zero-point Energies -800.399262 Eh
Sum of electronic and thermal Energies -800.388108 Eh
Sum of electronic and thermal Enthalpies -800.387164 Eh
Sum of electronic and thermal Free Energies -800.437620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4021 -0.0015 -0.0002 3.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1685 -63.7526 -74.9897 -0.0109 0.0014 -0.0004

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