GENERAL INFO

Title: 000112389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 6 O 3
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: -1326.41995119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0127 -1.6048 1.5744 8.3221

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.3743 -217.0044 -166.8890 1.7823 -9.0913 -0.4959

JOB |

Energies

Energy Value Units
SCF Done: -1326.41994842 Eh
Zero-point correction 0.373119 Eh
Thermal correction to Energy 0.401146 Eh
Thermal correction to Enthalpy 0.402090 Eh
Thermal correction to Gibbs Free Energy 0.307694 Eh
Sum of electronic and zero-point Energies -1326.046830 Eh
Sum of electronic and thermal Energies -1326.018802 Eh
Sum of electronic and thermal Enthalpies -1326.017858 Eh
Sum of electronic and thermal Free Energies -1326.112254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0225 1.3749 1.7251 8.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.0944 -216.0667 -167.9687 0.5764 9.7200 -6.4639

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