GENERAL INFO

Title: 000270281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173234
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: -778.803803919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1043 7.3684 -4.9709 9.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4865 -100.1979 -97.5486 12.1569 -3.7220 0.4852

JOB |

Energies

Energy Value Units
SCF Done: -778.803780052 Eh
Zero-point correction 0.234246 Eh
Thermal correction to Energy 0.250124 Eh
Thermal correction to Enthalpy 0.251068 Eh
Thermal correction to Gibbs Free Energy 0.190515 Eh
Sum of electronic and zero-point Energies -778.569534 Eh
Sum of electronic and thermal Energies -778.553656 Eh
Sum of electronic and thermal Enthalpies -778.552712 Eh
Sum of electronic and thermal Free Energies -778.613265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7508 7.9432 -4.1561 9.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1113 -97.8029 -100.3284 -8.9334 8.9907 2.4022

Report data Creative Commons License
This HTML file Creative Commons License