GENERAL INFO

Title: 000100466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4 O 3 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: -1703.80741028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9671 6.4673 1.4839 8.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9524 -134.2412 -137.9911 -14.9622 -8.1239 -0.0228

JOB |

Energies

Energy Value Units
SCF Done: -1703.80740131 Eh
Zero-point correction 0.233521 Eh
Thermal correction to Energy 0.252832 Eh
Thermal correction to Enthalpy 0.253776 Eh
Thermal correction to Gibbs Free Energy 0.182582 Eh
Sum of electronic and zero-point Energies -1703.573880 Eh
Sum of electronic and thermal Energies -1703.554569 Eh
Sum of electronic and thermal Enthalpies -1703.553625 Eh
Sum of electronic and thermal Free Energies -1703.624819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0527 6.5473 0.3608 8.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9549 -134.7169 -137.4131 16.1169 -3.5629 -0.3140

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