GENERAL INFO

Title: 000178484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4 O 2 S 1
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: -1230.68427499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3105 -0.4241 -0.0055 3.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0529 -96.5603 -126.8588 7.0621 0.0208 -0.0468

JOB |

Energies

Energy Value Units
SCF Done: -1230.68427586 Eh
Zero-point correction 0.225311 Eh
Thermal correction to Energy 0.243062 Eh
Thermal correction to Enthalpy 0.244006 Eh
Thermal correction to Gibbs Free Energy 0.177767 Eh
Sum of electronic and zero-point Energies -1230.458965 Eh
Sum of electronic and thermal Energies -1230.441214 Eh
Sum of electronic and thermal Enthalpies -1230.440270 Eh
Sum of electronic and thermal Free Energies -1230.506509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3101 0.4271 0.0055 3.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6279 -96.4806 -126.8588 -6.5814 -0.0199 -0.0463

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