GENERAL INFO

Title: 000069851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 O 1
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: -454.471013335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3647 -1.8919 -0.0003 2.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5827 -45.7544 -58.6592 8.5391 0.0000 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -454.471017147 Eh
Zero-point correction 0.117039 Eh
Thermal correction to Energy 0.125907 Eh
Thermal correction to Enthalpy 0.126851 Eh
Thermal correction to Gibbs Free Energy 0.082706 Eh
Sum of electronic and zero-point Energies -454.353978 Eh
Sum of electronic and thermal Energies -454.345110 Eh
Sum of electronic and thermal Enthalpies -454.344166 Eh
Sum of electronic and thermal Free Energies -454.388311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4656 1.8148 0.0003 2.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8749 -47.0065 -58.6596 -10.4130 -0.0002 0.0009

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