GENERAL INFO

Title: 000132821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 5 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: -889.330457094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9863 1.5821 1.7651 3.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4557 -104.0523 -113.1181 -5.6397 -3.6954 2.0097

JOB |

Energies

Energy Value Units
SCF Done: -889.330446710 Eh
Zero-point correction 0.269121 Eh
Thermal correction to Energy 0.285957 Eh
Thermal correction to Enthalpy 0.286901 Eh
Thermal correction to Gibbs Free Energy 0.223615 Eh
Sum of electronic and zero-point Energies -889.061326 Eh
Sum of electronic and thermal Energies -889.044490 Eh
Sum of electronic and thermal Enthalpies -889.043546 Eh
Sum of electronic and thermal Free Energies -889.106831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0221 -1.5080 -1.7891 3.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9336 -104.0950 -112.9712 5.1134 3.6283 2.4195

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