GENERAL INFO

Title: 000288720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N7O4
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: -994.276863837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1591 -1.7761 -3.7097 4.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3430 -101.2098 -125.0050 9.6756 22.5981 -4.8817

JOB |

Energies

Energy Value Units
SCF Done: -994.276778514 Eh
Zero-point correction 0.216308 Eh
Thermal correction to Energy 0.233259 Eh
Thermal correction to Enthalpy 0.234203 Eh
Thermal correction to Gibbs Free Energy 0.171008 Eh
Sum of electronic and zero-point Energies -994.060471 Eh
Sum of electronic and thermal Energies -994.043520 Eh
Sum of electronic and thermal Enthalpies -994.042575 Eh
Sum of electronic and thermal Free Energies -994.105770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4565 4.0152 0.1245 4.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4443 -127.9157 -101.9580 -23.5251 -1.0909 -5.6502

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