GENERAL INFO

Title: 000073948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 6 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: -335.485252530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.8717 0.0010 1.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2647 -34.2577 -33.6768 0.0000 -0.0001 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -335.485252531 Eh
Zero-point correction 0.094676 Eh
Thermal correction to Energy 0.102359 Eh
Thermal correction to Enthalpy 0.103303 Eh
Thermal correction to Gibbs Free Energy 0.062914 Eh
Sum of electronic and zero-point Energies -335.390576 Eh
Sum of electronic and thermal Energies -335.382894 Eh
Sum of electronic and thermal Enthalpies -335.381949 Eh
Sum of electronic and thermal Free Energies -335.422339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.8717 0.0001 1.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2647 -35.4136 -33.6768 0.0000 0.0001 -0.0003

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