GENERAL INFO

Title: 000079223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51524
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: -530.826230339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5798 -1.5869 -0.1106 1.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0128 -51.3561 -65.7391 3.8724 0.0790 0.9145

JOB |

Energies

Energy Value Units
SCF Done: -530.826212570 Eh
Zero-point correction 0.145597 Eh
Thermal correction to Energy 0.155406 Eh
Thermal correction to Enthalpy 0.156350 Eh
Thermal correction to Gibbs Free Energy 0.110683 Eh
Sum of electronic and zero-point Energies -530.680615 Eh
Sum of electronic and thermal Energies -530.670807 Eh
Sum of electronic and thermal Enthalpies -530.669863 Eh
Sum of electronic and thermal Free Energies -530.715529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1291 -1.2610 0.0305 1.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3313 -55.1618 -65.8038 -5.0416 0.0170 -0.0169

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