GENERAL INFO

Title: 000270051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173945
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: -779.996946815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0319 -0.8734 -1.9282 4.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3112 -107.6793 -99.2996 -0.1284 6.9266 5.9837

JOB |

Energies

Energy Value Units
SCF Done: -779.996957073 Eh
Zero-point correction 0.260501 Eh
Thermal correction to Energy 0.275277 Eh
Thermal correction to Enthalpy 0.276221 Eh
Thermal correction to Gibbs Free Energy 0.217202 Eh
Sum of electronic and zero-point Energies -779.736456 Eh
Sum of electronic and thermal Energies -779.721680 Eh
Sum of electronic and thermal Enthalpies -779.720736 Eh
Sum of electronic and thermal Free Energies -779.779755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0761 -0.8711 1.8337 4.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6432 -107.7289 -98.6477 0.3255 6.7059 -5.9942

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