GENERAL INFO

Title: 000030189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 6 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: -1417.48722189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1148 -0.7103 1.4253 11.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8119 -146.7696 -131.6865 31.4185 -2.9934 3.3779

JOB |

Energies

Energy Value Units
SCF Done: -1417.48717435 Eh
Zero-point correction 0.272759 Eh
Thermal correction to Energy 0.294325 Eh
Thermal correction to Enthalpy 0.295269 Eh
Thermal correction to Gibbs Free Energy 0.218785 Eh
Sum of electronic and zero-point Energies -1417.214415 Eh
Sum of electronic and thermal Energies -1417.192849 Eh
Sum of electronic and thermal Enthalpies -1417.191905 Eh
Sum of electronic and thermal Free Energies -1417.268389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0616 -1.9167 -0.1798 11.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9295 -148.2900 -134.6230 -26.8699 13.1683 7.5744

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