GENERAL INFO

Title: 000270717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4N4O2S2
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: -1319.33018892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1397 6.0386 3.8148 8.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6245 -92.5025 -84.6321 -1.6873 9.4448 5.5192

JOB |

Energies

Energy Value Units
SCF Done: -1319.33018675 Eh
Zero-point correction 0.090887 Eh
Thermal correction to Energy 0.102572 Eh
Thermal correction to Enthalpy 0.103516 Eh
Thermal correction to Gibbs Free Energy 0.051908 Eh
Sum of electronic and zero-point Energies -1319.239300 Eh
Sum of electronic and thermal Energies -1319.227615 Eh
Sum of electronic and thermal Enthalpies -1319.226670 Eh
Sum of electronic and thermal Free Energies -1319.278278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0653 -6.1725 3.6981 8.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3409 -92.8446 -85.2929 -0.9794 -9.4497 -5.5838

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