GENERAL INFO

Title: 000151366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 5 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: -656.255125830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4540 -4.4328 2.5316 5.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3646 -80.8470 -78.1507 -13.8180 12.5046 1.3377

JOB |

Energies

Energy Value Units
SCF Done: -656.255137134 Eh
Zero-point correction 0.146308 Eh
Thermal correction to Energy 0.156955 Eh
Thermal correction to Enthalpy 0.157899 Eh
Thermal correction to Gibbs Free Energy 0.109727 Eh
Sum of electronic and zero-point Energies -656.108829 Eh
Sum of electronic and thermal Energies -656.098182 Eh
Sum of electronic and thermal Enthalpies -656.097238 Eh
Sum of electronic and thermal Free Energies -656.145410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6949 -4.9312 -0.7082 5.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1298 -79.5114 -77.6162 17.5089 5.6657 0.6750

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