GENERAL INFO

Title: 000001742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/664
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: -530.814364713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0848 -0.4841 -0.4948 2.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8955 -61.4771 -65.9176 10.6027 -1.7658 -2.9261

JOB |

Energies

Energy Value Units
SCF Done: -530.814384540 Eh
Zero-point correction 0.144868 Eh
Thermal correction to Energy 0.155289 Eh
Thermal correction to Enthalpy 0.156233 Eh
Thermal correction to Gibbs Free Energy 0.108609 Eh
Sum of electronic and zero-point Energies -530.669516 Eh
Sum of electronic and thermal Energies -530.659096 Eh
Sum of electronic and thermal Enthalpies -530.658152 Eh
Sum of electronic and thermal Free Energies -530.705776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0387 -0.5784 -0.5786 2.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4652 -62.5326 -66.1634 10.5435 -1.5855 -3.0326

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