GENERAL INFO

Title: 000278931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N6O3
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: -981.706212178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9276 0.2483 -1.9497 2.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5665 -120.4516 -121.6780 -10.8316 14.6624 7.5159

JOB |

Energies

Energy Value Units
SCF Done: -981.706168228 Eh
Zero-point correction 0.283886 Eh
Thermal correction to Energy 0.302523 Eh
Thermal correction to Enthalpy 0.303467 Eh
Thermal correction to Gibbs Free Energy 0.236738 Eh
Sum of electronic and zero-point Energies -981.422282 Eh
Sum of electronic and thermal Energies -981.403645 Eh
Sum of electronic and thermal Enthalpies -981.402701 Eh
Sum of electronic and thermal Free Energies -981.469431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3768 -0.5601 -2.3182 2.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4584 -115.0168 -134.5254 -1.5805 9.3620 5.4491

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