GENERAL INFO

Title: 000048819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -720.801145795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8822 -3.7604 -0.1448 6.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6225 -85.5704 -96.0115 21.0216 -2.3348 -2.3557

JOB |

Energies

Energy Value Units
SCF Done: -720.801148288 Eh
Zero-point correction 0.237808 Eh
Thermal correction to Energy 0.254107 Eh
Thermal correction to Enthalpy 0.255052 Eh
Thermal correction to Gibbs Free Energy 0.191200 Eh
Sum of electronic and zero-point Energies -720.563340 Eh
Sum of electronic and thermal Energies -720.547041 Eh
Sum of electronic and thermal Enthalpies -720.546097 Eh
Sum of electronic and thermal Free Energies -720.609948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2059 3.1158 -0.7315 6.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6767 -81.7606 -95.9422 20.4661 -2.6077 -2.3410

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