GENERAL INFO

Title: 000095014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -622.998826096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6690 -0.7156 -0.0001 2.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4061 -90.8325 -78.4798 8.5777 0.0032 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -622.998833291 Eh
Zero-point correction 0.146289 Eh
Thermal correction to Energy 0.157110 Eh
Thermal correction to Enthalpy 0.158054 Eh
Thermal correction to Gibbs Free Energy 0.110177 Eh
Sum of electronic and zero-point Energies -622.852544 Eh
Sum of electronic and thermal Energies -622.841723 Eh
Sum of electronic and thermal Enthalpies -622.840779 Eh
Sum of electronic and thermal Free Energies -622.888656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6814 0.6680 -0.0002 2.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7234 -90.5382 -78.4799 -9.5424 -0.0019 0.0024

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