GENERAL INFO

Title: 000252099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2O
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: -454.448422761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4639 1.0250 0.0000 4.5800

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7086 -43.5016 -58.7496 -0.2670 0.0009 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -454.448418155 Eh
Zero-point correction 0.116651 Eh
Thermal correction to Energy 0.125510 Eh
Thermal correction to Enthalpy 0.126454 Eh
Thermal correction to Gibbs Free Energy 0.082558 Eh
Sum of electronic and zero-point Energies -454.331767 Eh
Sum of electronic and thermal Energies -454.322908 Eh
Sum of electronic and thermal Enthalpies -454.321964 Eh
Sum of electronic and thermal Free Energies -454.365860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9758 -4.1320 0.0000 4.5800

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5707 -69.1724 -58.7497 5.7195 -0.0008 -0.0014

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