GENERAL INFO

Title: 000107287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85224
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: -759.610375618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2549 0.5523 -5.3264 5.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6495 -80.4613 -95.4927 20.3002 -1.6952 2.5741

JOB |

Energies

Energy Value Units
SCF Done: -759.610380973 Eh
Zero-point correction 0.205795 Eh
Thermal correction to Energy 0.222928 Eh
Thermal correction to Enthalpy 0.223872 Eh
Thermal correction to Gibbs Free Energy 0.155972 Eh
Sum of electronic and zero-point Energies -759.404586 Eh
Sum of electronic and thermal Energies -759.387453 Eh
Sum of electronic and thermal Enthalpies -759.386509 Eh
Sum of electronic and thermal Free Energies -759.454409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5169 0.4842 -5.3140 5.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7768 -78.5059 -95.2029 19.1547 -1.3072 2.1165

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