GENERAL INFO

Title: 000072347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 6 O 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: -982.400987946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0435 0.0532 -0.4681 0.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5845 -122.3373 -123.2361 -14.3717 6.3505 -0.1214

JOB |

Energies

Energy Value Units
SCF Done: -982.401004087 Eh
Zero-point correction 0.272842 Eh
Thermal correction to Energy 0.291864 Eh
Thermal correction to Enthalpy 0.292808 Eh
Thermal correction to Gibbs Free Energy 0.225725 Eh
Sum of electronic and zero-point Energies -982.128162 Eh
Sum of electronic and thermal Energies -982.109140 Eh
Sum of electronic and thermal Enthalpies -982.108196 Eh
Sum of electronic and thermal Free Energies -982.175279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0405 -0.0432 0.4690 0.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8175 -123.9699 -123.3911 13.9165 9.4562 -0.4227

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