GENERAL INFO

Title: 000238966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NS2
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: -1085.56365755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1465 5.4099 0.1355 6.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0356 -73.2054 -70.2967 -6.7946 -0.4373 0.1009

JOB |

Energies

Energy Value Units
SCF Done: -1085.56365630 Eh
Zero-point correction 0.162630 Eh
Thermal correction to Energy 0.172984 Eh
Thermal correction to Enthalpy 0.173928 Eh
Thermal correction to Gibbs Free Energy 0.125998 Eh
Sum of electronic and zero-point Energies -1085.401027 Eh
Sum of electronic and thermal Energies -1085.390673 Eh
Sum of electronic and thermal Enthalpies -1085.389728 Eh
Sum of electronic and thermal Free Energies -1085.437659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3857 -5.2650 -0.0764 6.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0278 -70.7707 -70.3076 -5.0311 0.1659 -0.2718

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