GENERAL INFO

Title: 000079516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51282
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: -529.634499562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2517 0.0970 0.0013 1.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2876 -52.3364 -64.2205 -0.0935 0.0025 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -529.634492409 Eh
Zero-point correction 0.120690 Eh
Thermal correction to Energy 0.130739 Eh
Thermal correction to Enthalpy 0.131684 Eh
Thermal correction to Gibbs Free Energy 0.085269 Eh
Sum of electronic and zero-point Energies -529.513803 Eh
Sum of electronic and thermal Energies -529.503753 Eh
Sum of electronic and thermal Enthalpies -529.502809 Eh
Sum of electronic and thermal Free Energies -529.549223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2477 -0.1383 0.0011 1.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1817 -52.3727 -64.2204 1.1617 0.0017 -0.0006

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