GENERAL INFO

Title: 000290816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NS2
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: -1086.71800637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6969 1.1495 0.4314 2.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7525 -67.9162 -75.2768 -3.6816 3.2908 0.1815

JOB |

Energies

Energy Value Units
SCF Done: -1086.71801948 Eh
Zero-point correction 0.178981 Eh
Thermal correction to Energy 0.189815 Eh
Thermal correction to Enthalpy 0.190760 Eh
Thermal correction to Gibbs Free Energy 0.143223 Eh
Sum of electronic and zero-point Energies -1086.539039 Eh
Sum of electronic and thermal Energies -1086.528204 Eh
Sum of electronic and thermal Enthalpies -1086.527260 Eh
Sum of electronic and thermal Free Energies -1086.574797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7223 0.3699 1.1106 2.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6555 -75.6006 -68.1276 -2.8010 3.4876 1.0661

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