GENERAL INFO

Title: 000256097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O2
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: -606.981565882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6911 3.8071 0.0042 5.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8987 -64.1484 -80.5668 -3.6672 0.0101 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -606.981567501 Eh
Zero-point correction 0.157679 Eh
Thermal correction to Energy 0.168677 Eh
Thermal correction to Enthalpy 0.169621 Eh
Thermal correction to Gibbs Free Energy 0.121186 Eh
Sum of electronic and zero-point Energies -606.823888 Eh
Sum of electronic and thermal Energies -606.812890 Eh
Sum of electronic and thermal Enthalpies -606.811946 Eh
Sum of electronic and thermal Free Energies -606.860382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7063 3.7923 0.0050 5.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8032 -64.1155 -80.5668 -3.6464 0.0091 0.0001

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