GENERAL INFO

Title: 000299109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N7O2
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: -922.599071453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9050 2.8987 -0.8130 4.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9862 -105.4829 -107.4423 11.1291 -14.6496 7.3832

JOB |

Energies

Energy Value Units
SCF Done: -922.599039621 Eh
Zero-point correction 0.267752 Eh
Thermal correction to Energy 0.284571 Eh
Thermal correction to Enthalpy 0.285515 Eh
Thermal correction to Gibbs Free Energy 0.222818 Eh
Sum of electronic and zero-point Energies -922.331288 Eh
Sum of electronic and thermal Energies -922.314468 Eh
Sum of electronic and thermal Enthalpies -922.313524 Eh
Sum of electronic and thermal Free Energies -922.376222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8396 1.5715 -2.6649 4.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5210 -98.9962 -115.0535 -1.8013 -17.4708 -0.4829

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