GENERAL INFO

Title: 000083088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 3 O 7
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: -999.952641536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7446 -0.2572 -1.7278 1.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6297 -90.2137 -110.3003 -2.8492 -1.7215 -2.3681

JOB |

Energies

Energy Value Units
SCF Done: -999.952645828 Eh
Zero-point correction 0.186738 Eh
Thermal correction to Energy 0.203884 Eh
Thermal correction to Enthalpy 0.204828 Eh
Thermal correction to Gibbs Free Energy 0.139448 Eh
Sum of electronic and zero-point Energies -999.765908 Eh
Sum of electronic and thermal Energies -999.748762 Eh
Sum of electronic and thermal Enthalpies -999.747818 Eh
Sum of electronic and thermal Free Energies -999.813198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7562 0.4690 1.6772 1.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8116 -90.0995 -110.3648 -0.8033 2.1465 -3.0255

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