GENERAL INFO

Title: 000144073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77483
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: -644.999025566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7170 -3.2610 -1.1379 3.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1495 -80.6590 -80.6312 7.6249 -0.0100 0.9987

JOB |

Energies

Energy Value Units
SCF Done: -644.998981255 Eh
Zero-point correction 0.159236 Eh
Thermal correction to Energy 0.171047 Eh
Thermal correction to Enthalpy 0.171991 Eh
Thermal correction to Gibbs Free Energy 0.120205 Eh
Sum of electronic and zero-point Energies -644.839745 Eh
Sum of electronic and thermal Energies -644.827935 Eh
Sum of electronic and thermal Enthalpies -644.826990 Eh
Sum of electronic and thermal Free Energies -644.878776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4720 -3.5537 -0.2838 3.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4551 -79.5634 -80.9565 5.3190 -0.9805 0.7187

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