GENERAL INFO

Title: 000229878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O6
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: -1095.23819097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3994 0.4579 -0.6078 8.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3574 -133.5773 -123.8791 -0.7553 -11.0947 4.9755

JOB |

Energies

Energy Value Units
SCF Done: -1095.23818162 Eh
Zero-point correction 0.235169 Eh
Thermal correction to Energy 0.255342 Eh
Thermal correction to Enthalpy 0.256287 Eh
Thermal correction to Gibbs Free Energy 0.182402 Eh
Sum of electronic and zero-point Energies -1095.003013 Eh
Sum of electronic and thermal Energies -1094.982839 Eh
Sum of electronic and thermal Enthalpies -1094.981895 Eh
Sum of electronic and thermal Free Energies -1095.055779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4066 0.4738 0.4822 8.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8463 -134.2688 -123.4783 0.4487 -11.3268 -4.3096

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