GENERAL INFO

Title: 000004723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 O 2
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: -606.944094679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9360 -5.1883 1.9235 5.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5024 -74.7650 -77.2944 -15.9532 3.9504 9.1322

JOB |

Energies

Energy Value Units
SCF Done: -606.944084264 Eh
Zero-point correction 0.156891 Eh
Thermal correction to Energy 0.166660 Eh
Thermal correction to Enthalpy 0.167604 Eh
Thermal correction to Gibbs Free Energy 0.121254 Eh
Sum of electronic and zero-point Energies -606.787193 Eh
Sum of electronic and thermal Energies -606.777425 Eh
Sum of electronic and thermal Enthalpies -606.776480 Eh
Sum of electronic and thermal Free Energies -606.822830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1535 -5.0728 2.1051 5.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3962 -75.6077 -78.1209 -14.5750 3.7944 9.4776

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