GENERAL INFO

Title: 000138751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 4
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: -567.199559426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7631 0.5399 0.0000 0.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6032 -90.1888 -75.4721 2.8475 0.0007 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -567.199553949 Eh
Zero-point correction 0.177120 Eh
Thermal correction to Energy 0.189088 Eh
Thermal correction to Enthalpy 0.190032 Eh
Thermal correction to Gibbs Free Energy 0.138477 Eh
Sum of electronic and zero-point Energies -567.022434 Eh
Sum of electronic and thermal Energies -567.010466 Eh
Sum of electronic and thermal Enthalpies -567.009522 Eh
Sum of electronic and thermal Free Energies -567.061077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7574 0.5478 0.0000 0.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7329 -90.1547 -75.4722 -3.2266 0.0006 0.0002

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