GENERAL INFO

Title: 000178061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 N 3 O 4
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: -1195.43755323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1265 3.1612 -0.2015 3.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1187 -156.4623 -150.2826 -40.8286 -3.1852 1.8715

JOB |

Energies

Energy Value Units
SCF Done: -1195.43756483 Eh
Zero-point correction 0.284917 Eh
Thermal correction to Energy 0.305385 Eh
Thermal correction to Enthalpy 0.306329 Eh
Thermal correction to Gibbs Free Energy 0.232399 Eh
Sum of electronic and zero-point Energies -1195.152648 Eh
Sum of electronic and thermal Energies -1195.132180 Eh
Sum of electronic and thermal Enthalpies -1195.131236 Eh
Sum of electronic and thermal Free Energies -1195.205166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1492 3.1646 -0.1153 3.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4570 -156.9167 -150.2358 -40.7241 -4.2434 1.3975

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