GENERAL INFO

Title: 000277313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N6O2
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: -1056.37349784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8959 -1.4481 3.8230 4.1851

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7075 -111.2243 -135.9510 4.6880 -4.9857 3.5766

JOB |

Energies

Energy Value Units
SCF Done: -1056.37352729 Eh
Zero-point correction 0.257072 Eh
Thermal correction to Energy 0.275809 Eh
Thermal correction to Enthalpy 0.276753 Eh
Thermal correction to Gibbs Free Energy 0.210000 Eh
Sum of electronic and zero-point Energies -1056.116456 Eh
Sum of electronic and thermal Energies -1056.097718 Eh
Sum of electronic and thermal Enthalpies -1056.096774 Eh
Sum of electronic and thermal Free Energies -1056.163528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4265 -0.3492 4.1480 4.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3075 -113.1156 -136.4311 1.7167 -5.0947 -2.3869

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