GENERAL INFO

Title: 000229862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13ClN4
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: -990.956428975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0706 2.8451 0.0666 4.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9053 -82.6225 -87.4928 13.7281 0.2231 0.0102

JOB |

Energies

Energy Value Units
SCF Done: -990.956382592 Eh
Zero-point correction 0.210104 Eh
Thermal correction to Energy 0.223267 Eh
Thermal correction to Enthalpy 0.224211 Eh
Thermal correction to Gibbs Free Energy 0.169167 Eh
Sum of electronic and zero-point Energies -990.746279 Eh
Sum of electronic and thermal Energies -990.733116 Eh
Sum of electronic and thermal Enthalpies -990.732172 Eh
Sum of electronic and thermal Free Energies -990.787215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3159 -2.4568 -0.0055 4.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5421 -78.9234 -87.4914 -12.5731 -0.0550 0.0361

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