GENERAL INFO

Title: 000206725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N5O2
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: -889.353652306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5818 1.4879 0.8697 6.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3857 -111.6829 -110.8024 6.4141 1.7457 1.7445

JOB |

Energies

Energy Value Units
SCF Done: -889.353649421 Eh
Zero-point correction 0.267583 Eh
Thermal correction to Energy 0.285708 Eh
Thermal correction to Enthalpy 0.286652 Eh
Thermal correction to Gibbs Free Energy 0.220797 Eh
Sum of electronic and zero-point Energies -889.086067 Eh
Sum of electronic and thermal Energies -889.067942 Eh
Sum of electronic and thermal Enthalpies -889.066997 Eh
Sum of electronic and thermal Free Energies -889.132852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5691 -1.6387 0.6723 6.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2210 -111.2980 -110.9968 6.6271 -1.4556 -1.6587

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