GENERAL INFO

Title: 000037107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 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: -910.589241349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8838 -1.0144 -0.0016 4.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5448 -111.8465 -102.6878 15.0480 0.0083 -0.0167

JOB |

Energies

Energy Value Units
SCF Done: -910.589241870 Eh
Zero-point correction 0.209377 Eh
Thermal correction to Energy 0.224481 Eh
Thermal correction to Enthalpy 0.225425 Eh
Thermal correction to Gibbs Free Energy 0.164396 Eh
Sum of electronic and zero-point Energies -910.379865 Eh
Sum of electronic and thermal Energies -910.364761 Eh
Sum of electronic and thermal Enthalpies -910.363817 Eh
Sum of electronic and thermal Free Energies -910.424845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8906 0.9813 -0.0018 4.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2608 -111.6453 -102.6877 14.9230 -0.0182 0.0220

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