GENERAL INFO

Title: 000275129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N10O2
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: -1163.30767660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0521 0.4352 12.1489 12.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.4936 -124.7423 -139.3680 55.8838 -1.5098 -0.8359

JOB |

Energies

Energy Value Units
SCF Done: -1163.30768199 Eh
Zero-point correction 0.301530 Eh
Thermal correction to Energy 0.325409 Eh
Thermal correction to Enthalpy 0.326353 Eh
Thermal correction to Gibbs Free Energy 0.244414 Eh
Sum of electronic and zero-point Energies -1163.006152 Eh
Sum of electronic and thermal Energies -1162.982273 Eh
Sum of electronic and thermal Enthalpies -1162.981329 Eh
Sum of electronic and thermal Free Energies -1163.063268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0188 12.1567 -0.0203 12.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.0727 -137.4934 -121.1241 -0.1686 -52.0814 0.0098

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