GENERAL INFO

Title: 000264125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O6
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: -1061.97138218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8537 0.6570 -3.4879 7.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8029 -137.1250 -122.2304 -4.3786 -4.8406 -10.3263

JOB |

Energies

Energy Value Units
SCF Done: -1061.97141633 Eh
Zero-point correction 0.236287 Eh
Thermal correction to Energy 0.255533 Eh
Thermal correction to Enthalpy 0.256477 Eh
Thermal correction to Gibbs Free Energy 0.186292 Eh
Sum of electronic and zero-point Energies -1061.735129 Eh
Sum of electronic and thermal Energies -1061.715883 Eh
Sum of electronic and thermal Enthalpies -1061.714939 Eh
Sum of electronic and thermal Free Energies -1061.785125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7859 0.9712 -3.5476 7.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9690 -140.9824 -117.9102 -6.3972 2.9967 3.7495

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