GENERAL INFO

Title: 000019388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -1059.92553580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 5.7594 0.0000 5.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9001 -59.8296 -59.9360 0.0000 -2.2673 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1059.92553770 Eh
Zero-point correction 0.076252 Eh
Thermal correction to Energy 0.085865 Eh
Thermal correction to Enthalpy 0.086809 Eh
Thermal correction to Gibbs Free Energy 0.032297 Eh
Sum of electronic and zero-point Energies -1059.849286 Eh
Sum of electronic and thermal Energies -1059.839672 Eh
Sum of electronic and thermal Enthalpies -1059.838728 Eh
Sum of electronic and thermal Free Energies -1059.893241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.7596 0.0001 5.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1704 -53.5787 -59.6658 0.0000 -0.8672 0.0001

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