GENERAL INFO

Title: 000063145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -646.211716996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4048 -7.0132 -3.2000 8.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9773 -83.2067 -85.4484 -5.0065 -4.1132 -1.6423

JOB |

Energies

Energy Value Units
SCF Done: -646.211697623 Eh
Zero-point correction 0.184810 Eh
Thermal correction to Energy 0.196609 Eh
Thermal correction to Enthalpy 0.197553 Eh
Thermal correction to Gibbs Free Energy 0.146550 Eh
Sum of electronic and zero-point Energies -646.026887 Eh
Sum of electronic and thermal Energies -646.015088 Eh
Sum of electronic and thermal Enthalpies -646.014144 Eh
Sum of electronic and thermal Free Energies -646.065148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3144 -7.7466 -0.1645 8.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8631 -84.2311 -83.7490 4.9312 -1.2744 1.1139

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