GENERAL INFO

Title: 000270891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N4
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: -565.946371764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4995 -7.2278 -0.0803 8.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9491 -79.3574 -79.6542 -3.3995 0.5412 -0.1685

JOB |

Energies

Energy Value Units
SCF Done: -565.946361297 Eh
Zero-point correction 0.157423 Eh
Thermal correction to Energy 0.167919 Eh
Thermal correction to Enthalpy 0.168863 Eh
Thermal correction to Gibbs Free Energy 0.121093 Eh
Sum of electronic and zero-point Energies -565.788939 Eh
Sum of electronic and thermal Energies -565.778442 Eh
Sum of electronic and thermal Enthalpies -565.777498 Eh
Sum of electronic and thermal Free Energies -565.825268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6412 -7.1580 0.0053 8.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5210 -80.4913 -79.6586 1.8053 -0.0219 -0.0126

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