GENERAL INFO

Title: 000225095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134884
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: -779.963980884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4350 -1.7209 0.8849 2.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5171 -101.4592 -107.0568 14.8532 -4.5054 -4.1441

JOB |

Energies

Energy Value Units
SCF Done: -779.964030916 Eh
Zero-point correction 0.256062 Eh
Thermal correction to Energy 0.272410 Eh
Thermal correction to Enthalpy 0.273354 Eh
Thermal correction to Gibbs Free Energy 0.212063 Eh
Sum of electronic and zero-point Energies -779.707969 Eh
Sum of electronic and thermal Energies -779.691621 Eh
Sum of electronic and thermal Enthalpies -779.690677 Eh
Sum of electronic and thermal Free Energies -779.751968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4556 1.8205 0.6086 2.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1251 -100.3751 -108.2206 15.6100 2.8445 2.3774

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