GENERAL INFO

Title: 000049119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 O 2
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: -757.969820165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2460 -5.0423 -3.2785 6.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6261 -79.7035 -93.2326 6.7914 2.4928 -0.3007

JOB |

Energies

Energy Value Units
SCF Done: -757.969829546 Eh
Zero-point correction 0.238133 Eh
Thermal correction to Energy 0.254814 Eh
Thermal correction to Enthalpy 0.255758 Eh
Thermal correction to Gibbs Free Energy 0.193481 Eh
Sum of electronic and zero-point Energies -757.731696 Eh
Sum of electronic and thermal Energies -757.715015 Eh
Sum of electronic and thermal Enthalpies -757.714071 Eh
Sum of electronic and thermal Free Energies -757.776348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9269 5.0454 2.6828 6.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5099 -81.8249 -93.4709 -6.4451 -0.7536 -2.3861

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