GENERAL INFO

Title: 000013637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -530.805640515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9986 -0.9165 -1.6837 3.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6443 -56.1948 -68.5120 -5.7181 0.5277 -5.9542

JOB |

Energies

Energy Value Units
SCF Done: -530.805625786 Eh
Zero-point correction 0.144393 Eh
Thermal correction to Energy 0.154958 Eh
Thermal correction to Enthalpy 0.155902 Eh
Thermal correction to Gibbs Free Energy 0.107874 Eh
Sum of electronic and zero-point Energies -530.661233 Eh
Sum of electronic and thermal Energies -530.650668 Eh
Sum of electronic and thermal Enthalpies -530.649724 Eh
Sum of electronic and thermal Free Energies -530.697751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9084 -0.9231 -1.8317 3.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4365 -56.0746 -69.4142 -5.7422 0.8668 -5.3419

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