GENERAL INFO

Title: 000138101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -531.760978069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2520 3.5484 0.0011 3.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9762 -69.5262 -72.1494 10.8415 0.0016 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -531.760969554 Eh
Zero-point correction 0.150931 Eh
Thermal correction to Energy 0.160840 Eh
Thermal correction to Enthalpy 0.161784 Eh
Thermal correction to Gibbs Free Energy 0.114829 Eh
Sum of electronic and zero-point Energies -531.610039 Eh
Sum of electronic and thermal Energies -531.600130 Eh
Sum of electronic and thermal Enthalpies -531.599185 Eh
Sum of electronic and thermal Free Energies -531.646141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1281 -3.5897 0.0011 3.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0887 -70.7155 -72.1496 10.1398 -0.0012 0.0060

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