GENERAL INFO

Title: 000075993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 S 2
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: -1198.52561307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1529 1.2947 0.0000 1.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1258 -82.1009 -89.5352 -4.9919 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1198.52561147 Eh
Zero-point correction 0.156408 Eh
Thermal correction to Energy 0.167937 Eh
Thermal correction to Enthalpy 0.168881 Eh
Thermal correction to Gibbs Free Energy 0.117496 Eh
Sum of electronic and zero-point Energies -1198.369204 Eh
Sum of electronic and thermal Energies -1198.357674 Eh
Sum of electronic and thermal Enthalpies -1198.356730 Eh
Sum of electronic and thermal Free Energies -1198.408115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1490 1.2951 0.0000 1.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2694 -81.4846 -89.5352 -4.5784 0.0000 0.0003

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