GENERAL INFO

Title: 000227800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7N3O7
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: -1150.64987011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5308 2.2960 7.5281 10.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0429 -139.8402 -123.0640 9.3148 11.6050 -2.2251

JOB |

Energies

Energy Value Units
SCF Done: -1150.64982675 Eh
Zero-point correction 0.184367 Eh
Thermal correction to Energy 0.202854 Eh
Thermal correction to Enthalpy 0.203798 Eh
Thermal correction to Gibbs Free Energy 0.133652 Eh
Sum of electronic and zero-point Energies -1150.465460 Eh
Sum of electronic and thermal Energies -1150.446973 Eh
Sum of electronic and thermal Enthalpies -1150.446029 Eh
Sum of electronic and thermal Free Energies -1150.516174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5747 -4.6259 -5.0810 10.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6390 -139.4253 -125.9130 -14.2361 -9.7603 2.2711

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