GENERAL INFO

Title: 000287412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3S2
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: -1348.31344388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2445 0.5350 -0.1553 3.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6906 -104.1532 -94.8846 1.7004 1.7455 5.8901

JOB |

Energies

Energy Value Units
SCF Done: -1348.31351931 Eh
Zero-point correction 0.214164 Eh
Thermal correction to Energy 0.229679 Eh
Thermal correction to Enthalpy 0.230623 Eh
Thermal correction to Gibbs Free Energy 0.169983 Eh
Sum of electronic and zero-point Energies -1348.099355 Eh
Sum of electronic and thermal Energies -1348.083841 Eh
Sum of electronic and thermal Enthalpies -1348.082896 Eh
Sum of electronic and thermal Free Energies -1348.143536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1831 0.8370 -0.0002 3.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4794 -91.9554 -107.1292 -0.4605 -0.0533 -0.0113

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