GENERAL INFO

Title: 000031577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -685.176437111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2851 0.1817 0.0007 2.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1282 -48.4662 -61.5107 7.5773 -0.0011 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -685.176415287 Eh
Zero-point correction 0.112953 Eh
Thermal correction to Energy 0.121171 Eh
Thermal correction to Enthalpy 0.122115 Eh
Thermal correction to Gibbs Free Energy 0.078886 Eh
Sum of electronic and zero-point Energies -685.063462 Eh
Sum of electronic and thermal Energies -685.055244 Eh
Sum of electronic and thermal Enthalpies -685.054300 Eh
Sum of electronic and thermal Free Energies -685.097529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2908 -0.0853 -0.0007 2.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2670 -46.6622 -61.5111 -7.7488 -0.0008 0.0009

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