GENERAL INFO

Title: 000026184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17131
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: -797.715617094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0795 -0.9102 -0.0558 3.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4881 -89.9148 -96.0927 9.1863 1.1547 0.6434

JOB |

Energies

Energy Value Units
SCF Done: -797.715644199 Eh
Zero-point correction 0.214526 Eh
Thermal correction to Energy 0.230837 Eh
Thermal correction to Enthalpy 0.231781 Eh
Thermal correction to Gibbs Free Energy 0.168503 Eh
Sum of electronic and zero-point Energies -797.501118 Eh
Sum of electronic and thermal Energies -797.484807 Eh
Sum of electronic and thermal Enthalpies -797.483863 Eh
Sum of electronic and thermal Free Energies -797.547141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1045 -0.8215 0.0158 3.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9942 -89.4245 -96.1618 -10.3757 -0.0305 0.0236

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