GENERAL INFO

Title: 000230627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClN4O
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: -1180.23618767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3697 1.4390 1.4009 8.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0585 -108.2615 -109.9573 -3.7993 1.1793 -4.9262

JOB |

Energies

Energy Value Units
SCF Done: -1180.23627667 Eh
Zero-point correction 0.234065 Eh
Thermal correction to Energy 0.248567 Eh
Thermal correction to Enthalpy 0.249511 Eh
Thermal correction to Gibbs Free Energy 0.191283 Eh
Sum of electronic and zero-point Energies -1180.002212 Eh
Sum of electronic and thermal Energies -1179.987710 Eh
Sum of electronic and thermal Enthalpies -1179.986765 Eh
Sum of electronic and thermal Free Energies -1180.044993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3772 1.9464 0.3608 8.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5268 -113.6549 -103.9523 -0.8377 2.8530 -1.1444

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