GENERAL INFO

Title: 000239974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O3
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: -797.428818895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1122 -2.6683 2.3185 3.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7710 -113.3427 -99.2832 7.3511 -0.9455 4.5110

JOB |

Energies

Energy Value Units
SCF Done: -797.428841210 Eh
Zero-point correction 0.197831 Eh
Thermal correction to Energy 0.212683 Eh
Thermal correction to Enthalpy 0.213627 Eh
Thermal correction to Gibbs Free Energy 0.154405 Eh
Sum of electronic and zero-point Energies -797.231010 Eh
Sum of electronic and thermal Energies -797.216158 Eh
Sum of electronic and thermal Enthalpies -797.215214 Eh
Sum of electronic and thermal Free Energies -797.274436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0680 -2.6409 2.3514 3.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6217 -113.7446 -98.9676 6.2358 -2.0607 4.3316

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