GENERAL INFO

Title: 000074646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -793.913329320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1747 -0.0005 0.0002 8.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5873 -83.6747 -100.9560 0.0008 0.0019 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -793.913329319 Eh
Zero-point correction 0.145992 Eh
Thermal correction to Energy 0.157158 Eh
Thermal correction to Enthalpy 0.158102 Eh
Thermal correction to Gibbs Free Energy 0.108188 Eh
Sum of electronic and zero-point Energies -793.767338 Eh
Sum of electronic and thermal Energies -793.756172 Eh
Sum of electronic and thermal Enthalpies -793.755228 Eh
Sum of electronic and thermal Free Energies -793.805141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1747 0.0000 -0.0002 8.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9776 -83.6747 -100.9560 0.0000 0.0021 0.0003

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