GENERAL INFO

Title: 000167010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 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: -1058.62889067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0035 0.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9279 -58.0432 -62.3368 7.8083 0.0007 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1058.62887587 Eh
Zero-point correction 0.049045 Eh
Thermal correction to Energy 0.056807 Eh
Thermal correction to Enthalpy 0.057751 Eh
Thermal correction to Gibbs Free Energy 0.015286 Eh
Sum of electronic and zero-point Energies -1058.579831 Eh
Sum of electronic and thermal Energies -1058.572069 Eh
Sum of electronic and thermal Enthalpies -1058.571125 Eh
Sum of electronic and thermal Free Energies -1058.613590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0035 0.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5480 -59.4233 -62.3366 10.3533 -0.0007 0.0005

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