GENERAL INFO

Title: 000021834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 6 O 3
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: -1132.77781437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9225 2.4879 -3.6869 6.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4931 -126.6046 -142.9236 40.7632 -26.5739 9.9577

JOB |

Energies

Energy Value Units
SCF Done: -1132.77766022 Eh
Zero-point correction 0.283076 Eh
Thermal correction to Energy 0.304162 Eh
Thermal correction to Enthalpy 0.305106 Eh
Thermal correction to Gibbs Free Energy 0.229008 Eh
Sum of electronic and zero-point Energies -1132.494584 Eh
Sum of electronic and thermal Energies -1132.473498 Eh
Sum of electronic and thermal Enthalpies -1132.472554 Eh
Sum of electronic and thermal Free Energies -1132.548652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7889 -3.2473 3.2441 6.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3086 -128.3670 -138.2129 -45.2600 18.8279 10.9700

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