GENERAL INFO

Title: 000231305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O2S
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: -1231.89355116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2622 -8.1071 2.0835 8.3747

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8141 -123.6704 -114.1579 -15.9539 6.5279 -7.9152

JOB |

Energies

Energy Value Units
SCF Done: -1231.89355950 Eh
Zero-point correction 0.247933 Eh
Thermal correction to Energy 0.267243 Eh
Thermal correction to Enthalpy 0.268187 Eh
Thermal correction to Gibbs Free Energy 0.198646 Eh
Sum of electronic and zero-point Energies -1231.645627 Eh
Sum of electronic and thermal Energies -1231.626316 Eh
Sum of electronic and thermal Enthalpies -1231.625372 Eh
Sum of electronic and thermal Free Energies -1231.694914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7052 -7.9364 -2.5787 8.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4180 -117.4316 -123.3137 -13.2796 -8.3397 -7.7828

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