GENERAL INFO

Title: 000070114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -1085.55619767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1092 1.8384 0.3855 4.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4871 -72.4474 -70.3185 -4.8590 2.1087 -0.3118

JOB |

Energies

Energy Value Units
SCF Done: -1085.55629500 Eh
Zero-point correction 0.162294 Eh
Thermal correction to Energy 0.171832 Eh
Thermal correction to Enthalpy 0.172776 Eh
Thermal correction to Gibbs Free Energy 0.126771 Eh
Sum of electronic and zero-point Energies -1085.394001 Eh
Sum of electronic and thermal Energies -1085.384463 Eh
Sum of electronic and thermal Enthalpies -1085.383519 Eh
Sum of electronic and thermal Free Energies -1085.429524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1536 -1.6915 0.5443 4.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6880 -72.1877 -70.5859 -4.4599 -1.5167 0.4680

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