GENERAL INFO

Title: 000286549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O4
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: -796.435513283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7506 -3.7070 0.0792 4.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4487 -108.4370 -91.7358 -15.6917 0.6145 -0.1838

JOB |

Energies

Energy Value Units
SCF Done: -796.435503608 Eh
Zero-point correction 0.189593 Eh
Thermal correction to Energy 0.204088 Eh
Thermal correction to Enthalpy 0.205033 Eh
Thermal correction to Gibbs Free Energy 0.147007 Eh
Sum of electronic and zero-point Energies -796.245910 Eh
Sum of electronic and thermal Energies -796.231415 Eh
Sum of electronic and thermal Enthalpies -796.230471 Eh
Sum of electronic and thermal Free Energies -796.288497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7367 -3.7143 0.0040 4.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4789 -108.4235 -91.7722 15.7875 -0.0081 0.0091

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