GENERAL INFO

Title: 000094728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3 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: -510.971728194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3676 -0.0985 -0.1134 1.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3107 -56.4375 -68.0835 -2.5975 1.0857 -1.7316

JOB |

Energies

Energy Value Units
SCF Done: -510.971718868 Eh
Zero-point correction 0.158287 Eh
Thermal correction to Energy 0.168609 Eh
Thermal correction to Enthalpy 0.169554 Eh
Thermal correction to Gibbs Free Energy 0.122346 Eh
Sum of electronic and zero-point Energies -510.813432 Eh
Sum of electronic and thermal Energies -510.803109 Eh
Sum of electronic and thermal Enthalpies -510.802165 Eh
Sum of electronic and thermal Free Energies -510.849373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3531 -0.1803 -0.1711 1.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7244 -56.7142 -68.0864 -2.7678 1.3785 -1.5208

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