GENERAL INFO

Title: 000080321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -761.284614397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5702 -2.2297 -0.0003 3.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1575 -59.3767 -69.2722 6.4982 0.0005 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -761.284612745 Eh
Zero-point correction 0.127192 Eh
Thermal correction to Energy 0.135568 Eh
Thermal correction to Enthalpy 0.136512 Eh
Thermal correction to Gibbs Free Energy 0.093854 Eh
Sum of electronic and zero-point Energies -761.157421 Eh
Sum of electronic and thermal Energies -761.149045 Eh
Sum of electronic and thermal Enthalpies -761.148100 Eh
Sum of electronic and thermal Free Energies -761.190759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7378 2.0202 0.0003 3.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2054 -57.6307 -69.2727 -5.1831 -0.0005 0.0019

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