GENERAL INFO

Title: 000085054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -686.359542490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0497 0.7886 0.0004 0.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2106 -57.7367 -57.8949 -1.9705 -0.0017 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -686.359516409 Eh
Zero-point correction 0.136565 Eh
Thermal correction to Energy 0.145183 Eh
Thermal correction to Enthalpy 0.146127 Eh
Thermal correction to Gibbs Free Energy 0.101722 Eh
Sum of electronic and zero-point Energies -686.222952 Eh
Sum of electronic and thermal Energies -686.214334 Eh
Sum of electronic and thermal Enthalpies -686.213389 Eh
Sum of electronic and thermal Free Energies -686.257794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1325 -0.7790 0.0000 0.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7600 -57.5154 -57.8948 3.1089 0.0017 0.0007

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