GENERAL INFO

Title: 000074302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 6 O 3
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: -1095.86312676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3164 -0.8515 0.2082 4.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5397 -145.8909 -134.2099 4.5158 -0.7237 2.0371

JOB |

Energies

Energy Value Units
SCF Done: -1095.86310397 Eh
Zero-point correction 0.296314 Eh
Thermal correction to Energy 0.317760 Eh
Thermal correction to Enthalpy 0.318704 Eh
Thermal correction to Gibbs Free Energy 0.243069 Eh
Sum of electronic and zero-point Energies -1095.566790 Eh
Sum of electronic and thermal Energies -1095.545344 Eh
Sum of electronic and thermal Enthalpies -1095.544400 Eh
Sum of electronic and thermal Free Energies -1095.620035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3179 -0.8692 -0.0110 4.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9382 -146.2397 -133.8586 -4.9021 0.1045 0.1436

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