GENERAL INFO

Title: 000018668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -492.834194748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0390 0.2806 -0.2331 0.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8949 -43.7128 -62.6155 4.0894 0.3067 1.6015

JOB |

Energies

Energy Value Units
SCF Done: -492.834198075 Eh
Zero-point correction 0.134221 Eh
Thermal correction to Energy 0.143678 Eh
Thermal correction to Enthalpy 0.144622 Eh
Thermal correction to Gibbs Free Energy 0.099031 Eh
Sum of electronic and zero-point Energies -492.699977 Eh
Sum of electronic and thermal Energies -492.690520 Eh
Sum of electronic and thermal Enthalpies -492.689576 Eh
Sum of electronic and thermal Free Energies -492.735167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0495 -0.3550 0.0861 0.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9652 -43.6197 -62.6377 -4.1675 -0.7845 1.4974

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