GENERAL INFO

Title: 000253590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N6O6
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: -1128.42133591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0108 -0.0061 6.1940 6.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7822 -128.7872 -123.6726 0.0585 0.0245 0.0379

JOB |

Energies

Energy Value Units
SCF Done: -1128.42130528 Eh
Zero-point correction 0.235621 Eh
Thermal correction to Energy 0.255066 Eh
Thermal correction to Enthalpy 0.256010 Eh
Thermal correction to Gibbs Free Energy 0.189042 Eh
Sum of electronic and zero-point Energies -1128.185684 Eh
Sum of electronic and thermal Energies -1128.166239 Eh
Sum of electronic and thermal Enthalpies -1128.165295 Eh
Sum of electronic and thermal Free Energies -1128.232263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0109 0.0039 -6.1938 6.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8150 -128.7576 -123.6830 0.0517 -0.0299 -0.0294

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