GENERAL INFO

Title: 000060133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 3 O 6
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: -1075.51365450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4254 3.1874 -0.5717 3.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4460 -111.6242 -125.8351 4.9696 -1.3041 0.3872

JOB |

Energies

Energy Value Units
SCF Done: -1075.51365597 Eh
Zero-point correction 0.180466 Eh
Thermal correction to Energy 0.196451 Eh
Thermal correction to Enthalpy 0.197395 Eh
Thermal correction to Gibbs Free Energy 0.134966 Eh
Sum of electronic and zero-point Energies -1075.333190 Eh
Sum of electronic and thermal Energies -1075.317205 Eh
Sum of electronic and thermal Enthalpies -1075.316261 Eh
Sum of electronic and thermal Free Energies -1075.378690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4263 -3.1827 -0.5952 3.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3479 -111.4927 -125.8297 4.8084 1.2658 -0.2389

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