GENERAL INFO

Title: 000155425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -660.935234376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9591 -6.7558 -0.0016 8.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7866 -78.2728 -73.1325 -11.7952 -0.0039 0.0076

JOB |

Energies

Energy Value Units
SCF Done: -660.935234251 Eh
Zero-point correction 0.150268 Eh
Thermal correction to Energy 0.160548 Eh
Thermal correction to Enthalpy 0.161492 Eh
Thermal correction to Gibbs Free Energy 0.112758 Eh
Sum of electronic and zero-point Energies -660.784966 Eh
Sum of electronic and thermal Energies -660.774686 Eh
Sum of electronic and thermal Enthalpies -660.773742 Eh
Sum of electronic and thermal Free Energies -660.822476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9774 6.7423 0.0030 8.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4644 -77.9433 -73.1326 -11.4122 -0.0048 -0.0123

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