GENERAL INFO

Title: 000002915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -1064.70488083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4951 3.1369 1.7610 3.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0727 -64.6258 -67.0133 -1.5417 2.2848 2.1857

JOB |

Energies

Energy Value Units
SCF Done: -1064.70488174 Eh
Zero-point correction 0.165735 Eh
Thermal correction to Energy 0.178263 Eh
Thermal correction to Enthalpy 0.179207 Eh
Thermal correction to Gibbs Free Energy 0.124958 Eh
Sum of electronic and zero-point Energies -1064.539147 Eh
Sum of electronic and thermal Energies -1064.526619 Eh
Sum of electronic and thermal Enthalpies -1064.525675 Eh
Sum of electronic and thermal Free Energies -1064.579924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5522 3.1583 1.6709 3.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1919 -63.4123 -67.1405 -1.7017 2.5708 2.3111

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