GENERAL INFO

Title: 000128791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 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: -529.552562175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9687 -1.2199 0.0001 4.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5129 -45.3341 -64.4069 0.3917 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -529.552548104 Eh
Zero-point correction 0.119653 Eh
Thermal correction to Energy 0.129569 Eh
Thermal correction to Enthalpy 0.130513 Eh
Thermal correction to Gibbs Free Energy 0.084249 Eh
Sum of electronic and zero-point Energies -529.432895 Eh
Sum of electronic and thermal Energies -529.422979 Eh
Sum of electronic and thermal Enthalpies -529.422035 Eh
Sum of electronic and thermal Free Energies -529.468299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1420 0.2845 -0.0001 4.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3898 -47.3589 -64.4069 8.3292 0.0001 0.0000

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