GENERAL INFO

Title: 000164845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 5
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: -735.429870518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2084 4.1654 -0.0554 4.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1213 -87.6829 -101.5810 -10.9945 0.0538 -0.0576

JOB |

Energies

Energy Value Units
SCF Done: -735.429857493 Eh
Zero-point correction 0.191731 Eh
Thermal correction to Energy 0.205156 Eh
Thermal correction to Enthalpy 0.206101 Eh
Thermal correction to Gibbs Free Energy 0.151399 Eh
Sum of electronic and zero-point Energies -735.238127 Eh
Sum of electronic and thermal Energies -735.224701 Eh
Sum of electronic and thermal Enthalpies -735.223757 Eh
Sum of electronic and thermal Free Energies -735.278458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1195 4.1694 0.0050 4.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6360 -88.4613 -101.5807 10.7968 0.0148 0.0108

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