GENERAL INFO

Title: 000065161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38620
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: -759.641897855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7332 0.1870 -2.3520 7.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8797 -89.0199 -89.0074 7.1162 -10.3634 -3.2709

JOB |

Energies

Energy Value Units
SCF Done: -759.641927492 Eh
Zero-point correction 0.211417 Eh
Thermal correction to Energy 0.224906 Eh
Thermal correction to Enthalpy 0.225851 Eh
Thermal correction to Gibbs Free Energy 0.170923 Eh
Sum of electronic and zero-point Energies -759.430511 Eh
Sum of electronic and thermal Energies -759.417021 Eh
Sum of electronic and thermal Enthalpies -759.416077 Eh
Sum of electronic and thermal Free Energies -759.471004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6358 0.5749 -2.5577 7.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3321 -88.5258 -88.3641 5.3624 -9.4137 -4.1018

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