GENERAL INFO

Title: 000073167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 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: -1140.81730002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9130 1.6620 -0.2099 4.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1692 -76.7292 -77.3594 6.1017 0.4775 -1.2489

JOB |

Energies

Energy Value Units
SCF Done: -1140.81718109 Eh
Zero-point correction 0.177596 Eh
Thermal correction to Energy 0.188556 Eh
Thermal correction to Enthalpy 0.189500 Eh
Thermal correction to Gibbs Free Energy 0.140113 Eh
Sum of electronic and zero-point Energies -1140.639585 Eh
Sum of electronic and thermal Energies -1140.628625 Eh
Sum of electronic and thermal Enthalpies -1140.627681 Eh
Sum of electronic and thermal Free Energies -1140.677068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9258 -1.6450 0.0055 4.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7321 -76.2243 -77.7196 5.1730 -1.4288 0.7539

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