GENERAL INFO

Title: 000002602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -796.397009542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5245 6.7124 -1.1091 6.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2165 -86.2059 -97.1908 -1.9787 -2.9991 0.4659

JOB |

Energies

Energy Value Units
SCF Done: -796.397009672 Eh
Zero-point correction 0.189131 Eh
Thermal correction to Energy 0.204817 Eh
Thermal correction to Enthalpy 0.205761 Eh
Thermal correction to Gibbs Free Energy 0.144516 Eh
Sum of electronic and zero-point Energies -796.207879 Eh
Sum of electronic and thermal Energies -796.192193 Eh
Sum of electronic and thermal Enthalpies -796.191249 Eh
Sum of electronic and thermal Free Energies -796.252494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6016 6.7345 0.9195 6.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0711 -86.4849 -97.1800 1.6671 -3.2738 -0.2644

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