GENERAL INFO

Title: 000293124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O6
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: -1022.65259451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4848 0.4829 -0.4118 5.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6611 -141.5387 -106.1119 0.5269 0.2378 -4.3862

JOB |

Energies

Energy Value Units
SCF Done: -1022.65262455 Eh
Zero-point correction 0.206053 Eh
Thermal correction to Energy 0.225378 Eh
Thermal correction to Enthalpy 0.226322 Eh
Thermal correction to Gibbs Free Energy 0.154850 Eh
Sum of electronic and zero-point Energies -1022.446572 Eh
Sum of electronic and thermal Energies -1022.427247 Eh
Sum of electronic and thermal Enthalpies -1022.426303 Eh
Sum of electronic and thermal Free Energies -1022.497775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4977 0.3692 -0.3574 5.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9948 -142.0804 -105.6287 0.1090 0.1995 -0.8458

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