GENERAL INFO

Title: 000114242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 4
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: -759.521592483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7156 -3.0838 -0.0943 9.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3002 -79.1215 -89.7449 0.5581 0.5282 -0.8909

JOB |

Energies

Energy Value Units
SCF Done: -759.521573826 Eh
Zero-point correction 0.207861 Eh
Thermal correction to Energy 0.223144 Eh
Thermal correction to Enthalpy 0.224088 Eh
Thermal correction to Gibbs Free Energy 0.163828 Eh
Sum of electronic and zero-point Energies -759.313713 Eh
Sum of electronic and thermal Energies -759.298430 Eh
Sum of electronic and thermal Enthalpies -759.297486 Eh
Sum of electronic and thermal Free Energies -759.357746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6747 3.1990 0.0016 9.2458

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8435 -79.2589 -89.7933 1.5949 0.0152 -0.0399

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