GENERAL INFO

Title: 000077119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1084.31345249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9302 -1.8937 0.7683 2.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6115 -74.7551 -68.3212 3.4891 -2.6319 1.2986

JOB |

Energies

Energy Value Units
SCF Done: -1084.31345221 Eh
Zero-point correction 0.137690 Eh
Thermal correction to Energy 0.148065 Eh
Thermal correction to Enthalpy 0.149009 Eh
Thermal correction to Gibbs Free Energy 0.098869 Eh
Sum of electronic and zero-point Energies -1084.175762 Eh
Sum of electronic and thermal Energies -1084.165387 Eh
Sum of electronic and thermal Enthalpies -1084.164443 Eh
Sum of electronic and thermal Free Energies -1084.214584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8088 2.0947 -0.0023 2.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3706 -72.7304 -68.3596 5.3567 0.7421 1.5980

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