GENERAL INFO

Title: 000277139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174220
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: -978.285451903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1935 -4.6024 -2.9563 9.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4207 -105.1353 -114.3897 11.2257 13.1285 -13.7409

JOB |

Energies

Energy Value Units
SCF Done: -978.285432801 Eh
Zero-point correction 0.229660 Eh
Thermal correction to Energy 0.246586 Eh
Thermal correction to Enthalpy 0.247530 Eh
Thermal correction to Gibbs Free Energy 0.184369 Eh
Sum of electronic and zero-point Energies -978.055773 Eh
Sum of electronic and thermal Energies -978.038847 Eh
Sum of electronic and thermal Enthalpies -978.037903 Eh
Sum of electronic and thermal Free Energies -978.101064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0843 -5.2967 -1.8517 9.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1907 -110.9969 -108.8265 14.2313 12.0707 -14.2932

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