GENERAL INFO

Title: 000257659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161675
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: -1231.91528451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0294 8.5096 -3.8700 9.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3963 -122.4303 -115.3745 0.1518 -0.0836 18.4407

JOB |

Energies

Energy Value Units
SCF Done: -1231.91533118 Eh
Zero-point correction 0.251365 Eh
Thermal correction to Energy 0.270394 Eh
Thermal correction to Enthalpy 0.271338 Eh
Thermal correction to Gibbs Free Energy 0.204090 Eh
Sum of electronic and zero-point Energies -1231.663966 Eh
Sum of electronic and thermal Energies -1231.644937 Eh
Sum of electronic and thermal Enthalpies -1231.643993 Eh
Sum of electronic and thermal Free Energies -1231.711241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -8.2903 -4.3195 9.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3962 -120.1885 -116.8092 -0.0024 0.0018 -18.1145

Report data Creative Commons License
This HTML file Creative Commons License