GENERAL INFO

Title: 000274666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O5
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: -947.640435211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3187 -3.2618 0.0330 5.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8172 -105.8451 -110.8636 27.0042 -2.8902 -0.4179

JOB |

Energies

Energy Value Units
SCF Done: -947.640432266 Eh
Zero-point correction 0.205881 Eh
Thermal correction to Energy 0.223151 Eh
Thermal correction to Enthalpy 0.224095 Eh
Thermal correction to Gibbs Free Energy 0.159346 Eh
Sum of electronic and zero-point Energies -947.434551 Eh
Sum of electronic and thermal Energies -947.417281 Eh
Sum of electronic and thermal Enthalpies -947.416337 Eh
Sum of electronic and thermal Free Energies -947.481086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1654 3.4551 -0.0174 5.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1682 -109.3166 -110.7814 -26.9607 -1.8559 1.8380

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