GENERAL INFO

Title: 000231461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O4
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: -872.477503024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7563 -3.6999 -0.8979 3.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1181 -111.8193 -116.8260 12.7135 -2.4367 10.3356

JOB |

Energies

Energy Value Units
SCF Done: -872.477515469 Eh
Zero-point correction 0.199936 Eh
Thermal correction to Energy 0.216965 Eh
Thermal correction to Enthalpy 0.217909 Eh
Thermal correction to Gibbs Free Energy 0.152513 Eh
Sum of electronic and zero-point Energies -872.277579 Eh
Sum of electronic and thermal Energies -872.260551 Eh
Sum of electronic and thermal Enthalpies -872.259607 Eh
Sum of electronic and thermal Free Energies -872.325003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5912 2.9253 -2.4819 3.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7742 -117.9123 -107.3787 17.7728 -1.4973 -7.6891

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