GENERAL INFO

Title: 000269895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N5O
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: -814.151135504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3029 8.4972 0.5017 8.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5143 -120.6901 -99.5721 12.7677 4.6901 -2.0563

JOB |

Energies

Energy Value Units
SCF Done: -814.151120686 Eh
Zero-point correction 0.261224 Eh
Thermal correction to Energy 0.278398 Eh
Thermal correction to Enthalpy 0.279342 Eh
Thermal correction to Gibbs Free Energy 0.213944 Eh
Sum of electronic and zero-point Energies -813.889897 Eh
Sum of electronic and thermal Energies -813.872723 Eh
Sum of electronic and thermal Enthalpies -813.871779 Eh
Sum of electronic and thermal Free Energies -813.937177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0007 8.1973 -1.7175 8.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7505 -118.3076 -100.6535 14.4950 -0.1134 4.0147

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