GENERAL INFO

Title: 000285717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O2
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: -722.269233380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1077 0.1347 3.2169 3.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4181 -95.3999 -98.9837 -6.0668 -6.7174 -13.5784

JOB |

Energies

Energy Value Units
SCF Done: -722.269233411 Eh
Zero-point correction 0.194636 Eh
Thermal correction to Energy 0.208666 Eh
Thermal correction to Enthalpy 0.209610 Eh
Thermal correction to Gibbs Free Energy 0.152893 Eh
Sum of electronic and zero-point Energies -722.074597 Eh
Sum of electronic and thermal Energies -722.060567 Eh
Sum of electronic and thermal Enthalpies -722.059623 Eh
Sum of electronic and thermal Free Energies -722.116341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0322 -0.0900 -3.2199 3.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1583 -95.8096 -99.9520 3.3555 4.1986 -14.3920

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