GENERAL INFO

Title: 000188401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O
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: -704.762633046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2012 0.7119 1.6465 1.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7223 -102.6160 -87.5981 30.1649 -6.7265 6.5576

JOB |

Energies

Energy Value Units
SCF Done: -704.762627625 Eh
Zero-point correction 0.251576 Eh
Thermal correction to Energy 0.267464 Eh
Thermal correction to Enthalpy 0.268408 Eh
Thermal correction to Gibbs Free Energy 0.204596 Eh
Sum of electronic and zero-point Energies -704.511051 Eh
Sum of electronic and thermal Energies -704.495164 Eh
Sum of electronic and thermal Enthalpies -704.494220 Eh
Sum of electronic and thermal Free Energies -704.558031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0303 -0.8138 1.6112 1.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5525 -100.0879 -87.2246 30.1833 4.6579 -2.2476

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