GENERAL INFO

Title: 000097558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3 O 2
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: -586.038709499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6531 -1.5601 -0.0118 8.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7611 -69.8213 -70.9850 2.8056 0.0038 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -586.038713729 Eh
Zero-point correction 0.160522 Eh
Thermal correction to Energy 0.171725 Eh
Thermal correction to Enthalpy 0.172669 Eh
Thermal correction to Gibbs Free Energy 0.122362 Eh
Sum of electronic and zero-point Energies -585.878192 Eh
Sum of electronic and thermal Energies -585.866989 Eh
Sum of electronic and thermal Enthalpies -585.866045 Eh
Sum of electronic and thermal Free Energies -585.916352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6720 1.4516 -0.0148 8.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4810 -69.9636 -70.9850 2.5170 0.0069 0.0006

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