GENERAL INFO

Title: 000064092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 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: -665.582524630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6573 0.5796 0.1004 1.7586

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6217 -98.7436 -88.1716 -1.3641 2.5098 0.1796

JOB |

Energies

Energy Value Units
SCF Done: -665.582496220 Eh
Zero-point correction 0.224791 Eh
Thermal correction to Energy 0.238254 Eh
Thermal correction to Enthalpy 0.239198 Eh
Thermal correction to Gibbs Free Energy 0.183770 Eh
Sum of electronic and zero-point Energies -665.357705 Eh
Sum of electronic and thermal Energies -665.344242 Eh
Sum of electronic and thermal Enthalpies -665.343298 Eh
Sum of electronic and thermal Free Energies -665.398726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6502 -0.5837 0.1686 1.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3804 -98.3968 -88.3370 -2.2932 -2.7057 1.6650

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