GENERAL INFO

Title: 000065089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -758.351266436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2140 2.6923 0.9561 5.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6416 -78.9935 -86.9459 5.1830 9.1695 -2.2654

JOB |

Energies

Energy Value Units
SCF Done: -758.351261240 Eh
Zero-point correction 0.184826 Eh
Thermal correction to Energy 0.198704 Eh
Thermal correction to Enthalpy 0.199648 Eh
Thermal correction to Gibbs Free Energy 0.141872 Eh
Sum of electronic and zero-point Energies -758.166435 Eh
Sum of electronic and thermal Energies -758.152557 Eh
Sum of electronic and thermal Enthalpies -758.151613 Eh
Sum of electronic and thermal Free Energies -758.209389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3177 -2.5466 0.7652 5.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6409 -79.5670 -87.0761 6.4437 -8.9182 3.0886

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