GENERAL INFO

Title: 000280316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O2
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: -779.899769046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1724 4.8053 0.4527 9.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5226 -85.7453 -100.6926 -6.3698 -1.4360 0.9169

JOB |

Energies

Energy Value Units
SCF Done: -779.899731438 Eh
Zero-point correction 0.255051 Eh
Thermal correction to Energy 0.271524 Eh
Thermal correction to Enthalpy 0.272468 Eh
Thermal correction to Gibbs Free Energy 0.210363 Eh
Sum of electronic and zero-point Energies -779.644681 Eh
Sum of electronic and thermal Energies -779.628207 Eh
Sum of electronic and thermal Enthalpies -779.627263 Eh
Sum of electronic and thermal Free Energies -779.689369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9060 -5.2392 0.3567 9.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1747 -85.8440 -100.5546 -7.6776 1.4316 -1.4197

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