GENERAL INFO

Title: 000089055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -606.962516516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4502 1.4471 0.0000 2.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5171 -77.7551 -77.3724 -6.9264 0.0017 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -606.962512993 Eh
Zero-point correction 0.156388 Eh
Thermal correction to Energy 0.167158 Eh
Thermal correction to Enthalpy 0.168102 Eh
Thermal correction to Gibbs Free Energy 0.119701 Eh
Sum of electronic and zero-point Energies -606.806125 Eh
Sum of electronic and thermal Energies -606.795355 Eh
Sum of electronic and thermal Enthalpies -606.794411 Eh
Sum of electronic and thermal Free Energies -606.842812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4322 1.4649 0.0000 2.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6290 -77.6061 -77.3722 7.1575 0.0016 0.0011

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