GENERAL INFO

Title: 000081515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49904
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: -646.160612947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3086 0.0004 -0.0004 1.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6635 -79.5758 -86.5853 -0.0036 0.0035 4.7360

JOB |

Energies

Energy Value Units
SCF Done: -646.160545218 Eh
Zero-point correction 0.182817 Eh
Thermal correction to Energy 0.194737 Eh
Thermal correction to Enthalpy 0.195681 Eh
Thermal correction to Gibbs Free Energy 0.143892 Eh
Sum of electronic and zero-point Energies -645.977728 Eh
Sum of electronic and thermal Energies -645.965808 Eh
Sum of electronic and thermal Enthalpies -645.964864 Eh
Sum of electronic and thermal Free Energies -646.016653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3095 0.0006 0.0007 1.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1663 -78.3791 -87.7832 -0.0016 -0.0022 -3.5535

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