GENERAL INFO

Title: 000031585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 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: -1103.94760154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6198 -0.0013 -1.8474 2.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5490 -76.9773 -70.1692 -2.0591 -4.6851 6.2216

JOB |

Energies

Energy Value Units
SCF Done: -1103.94761746 Eh
Zero-point correction 0.193122 Eh
Thermal correction to Energy 0.206977 Eh
Thermal correction to Enthalpy 0.207921 Eh
Thermal correction to Gibbs Free Energy 0.148842 Eh
Sum of electronic and zero-point Energies -1103.754495 Eh
Sum of electronic and thermal Energies -1103.740641 Eh
Sum of electronic and thermal Enthalpies -1103.739697 Eh
Sum of electronic and thermal Free Energies -1103.798776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7138 1.7602 -0.0216 2.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4654 -68.1731 -76.9857 -4.4412 -1.8078 6.4838

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