GENERAL INFO

Title: 000014510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9272
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: -685.174291922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2802 1.0185 0.0703 3.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2114 -46.0805 -61.4688 -4.3537 -0.2055 0.1414

JOB |

Energies

Energy Value Units
SCF Done: -685.174291195 Eh
Zero-point correction 0.112742 Eh
Thermal correction to Energy 0.120156 Eh
Thermal correction to Enthalpy 0.121100 Eh
Thermal correction to Gibbs Free Energy 0.080989 Eh
Sum of electronic and zero-point Energies -685.061549 Eh
Sum of electronic and thermal Energies -685.054135 Eh
Sum of electronic and thermal Enthalpies -685.053191 Eh
Sum of electronic and thermal Free Energies -685.093302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2728 1.0423 0.0683 3.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6118 -46.1626 -61.4691 -3.9811 -0.1758 0.1189

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