GENERAL INFO

Title: 000020872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 6 O 1
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: -831.473435049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8408 -2.2329 2.6419 5.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9126 -102.6324 -104.1839 20.1813 -18.6119 -5.6239

JOB |

Energies

Energy Value Units
SCF Done: -831.473441612 Eh
Zero-point correction 0.272452 Eh
Thermal correction to Energy 0.291046 Eh
Thermal correction to Enthalpy 0.291990 Eh
Thermal correction to Gibbs Free Energy 0.225244 Eh
Sum of electronic and zero-point Energies -831.200990 Eh
Sum of electronic and thermal Energies -831.182396 Eh
Sum of electronic and thermal Enthalpies -831.181451 Eh
Sum of electronic and thermal Free Energies -831.248198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7933 3.5131 0.2973 5.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5260 -98.8375 -109.0901 -26.9592 -5.0583 0.1478

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