GENERAL INFO

Title: 000078547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53014
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: -796.431166804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8523 1.5728 -0.5876 9.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5166 -99.1971 -92.2662 2.2752 0.7973 -2.7672

JOB |

Energies

Energy Value Units
SCF Done: -796.431168670 Eh
Zero-point correction 0.190535 Eh
Thermal correction to Energy 0.205429 Eh
Thermal correction to Enthalpy 0.206373 Eh
Thermal correction to Gibbs Free Energy 0.146518 Eh
Sum of electronic and zero-point Energies -796.240634 Eh
Sum of electronic and thermal Energies -796.225740 Eh
Sum of electronic and thermal Enthalpies -796.224796 Eh
Sum of electronic and thermal Free Energies -796.284651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9312 -1.0194 -0.4609 9.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8106 -100.4069 -91.4420 1.6385 -1.1357 -0.3589

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