GENERAL INFO

Title: 000244104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4S2
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: -1516.58359373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0413 3.6100 -0.9148 4.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0756 -108.7168 -127.8399 -9.2606 4.7573 -1.2498

JOB |

Energies

Energy Value Units
SCF Done: -1516.58360484 Eh
Zero-point correction 0.225949 Eh
Thermal correction to Energy 0.244777 Eh
Thermal correction to Enthalpy 0.245721 Eh
Thermal correction to Gibbs Free Energy 0.176738 Eh
Sum of electronic and zero-point Energies -1516.357656 Eh
Sum of electronic and thermal Energies -1516.338828 Eh
Sum of electronic and thermal Enthalpies -1516.337883 Eh
Sum of electronic and thermal Free Energies -1516.406866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9846 -3.5485 1.2712 4.8079

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9153 -108.5150 -127.6204 5.7407 -5.9320 -3.3536

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