GENERAL INFO

Title: 000010811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1631.02146625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8609 8.4505 -2.7864 11.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1320 -144.9186 -134.0448 10.8342 -4.6836 6.4219

JOB |

Energies

Energy Value Units
SCF Done: -1631.02146945 Eh
Zero-point correction 0.268953 Eh
Thermal correction to Energy 0.289273 Eh
Thermal correction to Enthalpy 0.290217 Eh
Thermal correction to Gibbs Free Energy 0.219771 Eh
Sum of electronic and zero-point Energies -1630.752516 Eh
Sum of electronic and thermal Energies -1630.732197 Eh
Sum of electronic and thermal Enthalpies -1630.731253 Eh
Sum of electronic and thermal Free Energies -1630.801699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6323 -9.0698 0.0376 11.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9596 -147.1268 -131.2768 14.9906 1.7129 -0.9820

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