GENERAL INFO

Title: 000150977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99582
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: -644.924495435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3202 1.3600 -0.4728 2.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4076 -74.1736 -80.9451 2.4995 -0.3461 -0.6979

JOB |

Energies

Energy Value Units
SCF Done: -644.924490834 Eh
Zero-point correction 0.159834 Eh
Thermal correction to Energy 0.171675 Eh
Thermal correction to Enthalpy 0.172619 Eh
Thermal correction to Gibbs Free Energy 0.120420 Eh
Sum of electronic and zero-point Energies -644.764657 Eh
Sum of electronic and thermal Energies -644.752816 Eh
Sum of electronic and thermal Enthalpies -644.751871 Eh
Sum of electronic and thermal Free Energies -644.804070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2569 1.3475 0.7378 2.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8279 -74.3834 -80.3326 -2.4435 -1.5068 1.8749

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