GENERAL INFO

Title: 000002930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2245
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: -797.653824735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0382 0.3225 -4.3586 4.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8657 -102.4725 -85.2591 -10.7284 9.5498 -2.2075

JOB |

Energies

Energy Value Units
SCF Done: -797.653818624 Eh
Zero-point correction 0.213374 Eh
Thermal correction to Energy 0.229291 Eh
Thermal correction to Enthalpy 0.230235 Eh
Thermal correction to Gibbs Free Energy 0.165201 Eh
Sum of electronic and zero-point Energies -797.440444 Eh
Sum of electronic and thermal Energies -797.424528 Eh
Sum of electronic and thermal Enthalpies -797.423583 Eh
Sum of electronic and thermal Free Energies -797.488617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4454 -2.1696 -3.9076 4.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6338 -108.1185 -88.1232 -5.1316 -7.7576 5.0259

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