GENERAL INFO

Title: 000133308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 2 O 6
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: -1022.89625539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8830 3.9070 -0.8628 4.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4963 -116.4981 -123.1538 -14.4696 3.5625 3.5712

JOB |

Energies

Energy Value Units
SCF Done: -1022.89624925 Eh
Zero-point correction 0.210670 Eh
Thermal correction to Energy 0.228644 Eh
Thermal correction to Enthalpy 0.229589 Eh
Thermal correction to Gibbs Free Energy 0.162271 Eh
Sum of electronic and zero-point Energies -1022.685579 Eh
Sum of electronic and thermal Energies -1022.667605 Eh
Sum of electronic and thermal Enthalpies -1022.666661 Eh
Sum of electronic and thermal Free Energies -1022.733978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6754 -3.9335 -1.1282 4.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0395 -114.3340 -123.2745 -15.0320 -5.0609 -2.4994

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