GENERAL INFO

Title: 000042655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 4 O 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: -1551.53748536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0137 -2.0955 2.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2627 -122.2857 -122.1873 6.9568 0.0406 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1551.53747460 Eh
Zero-point correction 0.196854 Eh
Thermal correction to Energy 0.213846 Eh
Thermal correction to Enthalpy 0.214790 Eh
Thermal correction to Gibbs Free Energy 0.147906 Eh
Sum of electronic and zero-point Energies -1551.340621 Eh
Sum of electronic and thermal Energies -1551.323629 Eh
Sum of electronic and thermal Enthalpies -1551.322684 Eh
Sum of electronic and thermal Free Energies -1551.389569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.0001 2.0955 2.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6814 -121.8668 -121.6477 -7.6070 0.0025 -0.0001

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