GENERAL INFO

Title: 000094756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 O 3
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: -835.407446453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1083 3.7453 -1.1907 5.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3867 -100.2047 -102.4026 -25.1612 16.1609 -5.6154

JOB |

Energies

Energy Value Units
SCF Done: -835.407438755 Eh
Zero-point correction 0.203526 Eh
Thermal correction to Energy 0.218658 Eh
Thermal correction to Enthalpy 0.219602 Eh
Thermal correction to Gibbs Free Energy 0.159000 Eh
Sum of electronic and zero-point Energies -835.203913 Eh
Sum of electronic and thermal Energies -835.188781 Eh
Sum of electronic and thermal Enthalpies -835.187837 Eh
Sum of electronic and thermal Free Energies -835.248438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1292 3.8136 -0.8558 5.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3129 -94.9721 -106.7496 29.5497 1.5173 3.3043

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