GENERAL INFO

Title: 000292614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O7
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: -1021.92265753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8526 -1.5602 -0.8111 4.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4517 -127.5139 -112.7861 -4.0558 -4.9307 -1.8985

JOB |

Energies

Energy Value Units
SCF Done: -1021.92265259 Eh
Zero-point correction 0.206311 Eh
Thermal correction to Energy 0.222882 Eh
Thermal correction to Enthalpy 0.223826 Eh
Thermal correction to Gibbs Free Energy 0.160969 Eh
Sum of electronic and zero-point Energies -1021.716342 Eh
Sum of electronic and thermal Energies -1021.699770 Eh
Sum of electronic and thermal Enthalpies -1021.698826 Eh
Sum of electronic and thermal Free Energies -1021.761683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0185 -0.6905 -1.1454 4.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7074 -119.7564 -118.8244 -0.7713 -7.9939 -7.4140

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