GENERAL INFO

Title: 000095943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -797.631984170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5574 0.7668 -0.3168 5.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3912 -94.1330 -93.7918 16.8500 0.4378 0.4664

JOB |

Energies

Energy Value Units
SCF Done: -797.631987542 Eh
Zero-point correction 0.213522 Eh
Thermal correction to Energy 0.229083 Eh
Thermal correction to Enthalpy 0.230027 Eh
Thermal correction to Gibbs Free Energy 0.169201 Eh
Sum of electronic and zero-point Energies -797.418465 Eh
Sum of electronic and thermal Energies -797.402905 Eh
Sum of electronic and thermal Enthalpies -797.401961 Eh
Sum of electronic and thermal Free Energies -797.462787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5599 0.8113 -0.0503 5.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3364 -94.2867 -93.9218 -16.6956 1.4889 0.5079

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