GENERAL INFO

Title: 000020459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 Cl 1 N 4 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: -1066.07818137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3463 -6.9813 0.0174 7.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0624 -92.9062 -89.4885 -7.9087 0.0356 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -1066.07824969 Eh
Zero-point correction 0.212959 Eh
Thermal correction to Energy 0.228171 Eh
Thermal correction to Enthalpy 0.229115 Eh
Thermal correction to Gibbs Free Energy 0.168206 Eh
Sum of electronic and zero-point Energies -1065.865290 Eh
Sum of electronic and thermal Energies -1065.850079 Eh
Sum of electronic and thermal Enthalpies -1065.849135 Eh
Sum of electronic and thermal Free Energies -1065.910044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7573 6.5521 0.0151 7.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9320 -87.9530 -89.4894 -8.0593 -0.0259 0.0114

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