GENERAL INFO

Title: 000143097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -644.994427091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.9833 0.0000 1.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8678 -84.7512 -81.0693 -0.0002 -0.0002 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -644.994427091 Eh
Zero-point correction 0.160973 Eh
Thermal correction to Energy 0.172376 Eh
Thermal correction to Enthalpy 0.173320 Eh
Thermal correction to Gibbs Free Energy 0.123494 Eh
Sum of electronic and zero-point Energies -644.833454 Eh
Sum of electronic and thermal Energies -644.822052 Eh
Sum of electronic and thermal Enthalpies -644.821107 Eh
Sum of electronic and thermal Free Energies -644.870933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.9833 0.0000 1.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8678 -84.9377 -81.0693 0.0000 -0.0002 0.0000

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