GENERAL INFO

Title: 000239499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153913
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: -814.123359103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5621 0.5347 -2.9254 3.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5262 -107.1128 -107.6066 -7.8401 -7.2808 0.3256

JOB |

Energies

Energy Value Units
SCF Done: -814.123347805 Eh
Zero-point correction 0.264698 Eh
Thermal correction to Energy 0.279806 Eh
Thermal correction to Enthalpy 0.280750 Eh
Thermal correction to Gibbs Free Energy 0.221320 Eh
Sum of electronic and zero-point Energies -813.858650 Eh
Sum of electronic and thermal Energies -813.843542 Eh
Sum of electronic and thermal Enthalpies -813.842598 Eh
Sum of electronic and thermal Free Energies -813.902028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4124 -1.8826 2.3329 3.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8420 -106.3542 -107.6876 11.4031 -0.4848 -0.4136

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