GENERAL INFO

Title: 000143390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Cl 1 N 3
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: -779.799913426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0032 -6.4714 0.0001 6.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5892 -57.8525 -53.8086 -0.6544 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -779.799921318 Eh
Zero-point correction 0.102181 Eh
Thermal correction to Energy 0.110507 Eh
Thermal correction to Enthalpy 0.111452 Eh
Thermal correction to Gibbs Free Energy 0.067185 Eh
Sum of electronic and zero-point Energies -779.697741 Eh
Sum of electronic and thermal Energies -779.689414 Eh
Sum of electronic and thermal Enthalpies -779.688470 Eh
Sum of electronic and thermal Free Energies -779.732737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8385 6.5201 0.0001 6.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4277 -59.4357 -53.8088 -2.7086 0.0000 0.0001

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