GENERAL INFO

Title: 000039492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -872.640925474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2433 0.7766 0.8314 6.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9259 -105.4465 -104.9458 8.2811 7.1008 0.3815

JOB |

Energies

Energy Value Units
SCF Done: -872.640970256 Eh
Zero-point correction 0.205811 Eh
Thermal correction to Energy 0.221123 Eh
Thermal correction to Enthalpy 0.222067 Eh
Thermal correction to Gibbs Free Energy 0.162328 Eh
Sum of electronic and zero-point Energies -872.435159 Eh
Sum of electronic and thermal Energies -872.419847 Eh
Sum of electronic and thermal Enthalpies -872.418903 Eh
Sum of electronic and thermal Free Energies -872.478642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2027 -1.3404 0.0143 6.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6054 -104.2909 -105.5289 10.7261 -0.0549 0.0181

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