GENERAL INFO

Title: 000002045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 4 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: -793.309215081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3594 1.8603 0.5361 6.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5571 -110.5418 -109.5090 -19.9036 22.3979 2.7146

JOB |

Energies

Energy Value Units
SCF Done: -793.309241566 Eh
Zero-point correction 0.180912 Eh
Thermal correction to Energy 0.197431 Eh
Thermal correction to Enthalpy 0.198375 Eh
Thermal correction to Gibbs Free Energy 0.135219 Eh
Sum of electronic and zero-point Energies -793.128329 Eh
Sum of electronic and thermal Energies -793.111811 Eh
Sum of electronic and thermal Enthalpies -793.110867 Eh
Sum of electronic and thermal Free Energies -793.174022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2624 0.9079 -2.0367 6.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2045 -112.3461 -107.6643 29.6250 0.8896 2.1611

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