GENERAL INFO

Title: 000269395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O2
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: -778.777302427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4372 -3.2310 0.4513 3.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6977 -101.9409 -101.1185 15.8456 -0.9842 0.4395

JOB |

Energies

Energy Value Units
SCF Done: -778.777301891 Eh
Zero-point correction 0.237405 Eh
Thermal correction to Energy 0.251098 Eh
Thermal correction to Enthalpy 0.252042 Eh
Thermal correction to Gibbs Free Energy 0.196109 Eh
Sum of electronic and zero-point Energies -778.539897 Eh
Sum of electronic and thermal Energies -778.526204 Eh
Sum of electronic and thermal Enthalpies -778.525260 Eh
Sum of electronic and thermal Free Energies -778.581193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4237 -3.2637 0.0609 3.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7261 -101.8826 -100.9950 -16.2852 1.5312 -0.2476

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