GENERAL INFO

Title: 000259673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N6O4
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: -978.296439342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5886 6.6270 -0.8290 8.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5430 -106.2939 -102.1265 -17.7886 -4.5248 9.6056

JOB |

Energies

Energy Value Units
SCF Done: -978.296406812 Eh
Zero-point correction 0.230279 Eh
Thermal correction to Energy 0.247588 Eh
Thermal correction to Enthalpy 0.248533 Eh
Thermal correction to Gibbs Free Energy 0.183602 Eh
Sum of electronic and zero-point Energies -978.066128 Eh
Sum of electronic and thermal Energies -978.048818 Eh
Sum of electronic and thermal Enthalpies -978.047874 Eh
Sum of electronic and thermal Free Energies -978.112805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5053 6.1168 2.8470 8.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3992 -100.9566 -107.8164 20.3350 1.4964 -8.7773

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