GENERAL INFO

Title: 000073015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45038
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: -759.678591857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1806 -0.4098 -0.0036 6.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4822 -105.7520 -86.6527 3.3796 0.0088 -0.0193

JOB |

Energies

Energy Value Units
SCF Done: -759.678589509 Eh
Zero-point correction 0.209142 Eh
Thermal correction to Energy 0.223414 Eh
Thermal correction to Enthalpy 0.224358 Eh
Thermal correction to Gibbs Free Energy 0.166556 Eh
Sum of electronic and zero-point Energies -759.469447 Eh
Sum of electronic and thermal Energies -759.455175 Eh
Sum of electronic and thermal Enthalpies -759.454231 Eh
Sum of electronic and thermal Free Energies -759.512033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1830 0.3716 -0.0091 6.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6300 -105.7269 -86.6528 3.6800 -0.0163 0.0258

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