GENERAL INFO

Title: 000257640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161691
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: -1085.52625474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6876 -2.9318 0.9137 3.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8741 -71.1060 -70.6052 5.7926 -3.2527 1.7096

JOB |

Energies

Energy Value Units
SCF Done: -1085.52620461 Eh
Zero-point correction 0.158981 Eh
Thermal correction to Energy 0.171154 Eh
Thermal correction to Enthalpy 0.172098 Eh
Thermal correction to Gibbs Free Energy 0.118144 Eh
Sum of electronic and zero-point Energies -1085.367224 Eh
Sum of electronic and thermal Energies -1085.355051 Eh
Sum of electronic and thermal Enthalpies -1085.354107 Eh
Sum of electronic and thermal Free Energies -1085.408061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1056 -2.7541 0.5107 3.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2502 -74.1147 -69.9688 3.4217 -2.6752 1.1502

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