GENERAL INFO

Title: 000248851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6ClN3O
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: -816.909617449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1348 5.3591 -2.0467 6.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6405 -51.3201 -55.2067 12.1844 7.4821 0.0995

JOB |

Energies

Energy Value Units
SCF Done: -816.909642907 Eh
Zero-point correction 0.101057 Eh
Thermal correction to Energy 0.110129 Eh
Thermal correction to Enthalpy 0.111074 Eh
Thermal correction to Gibbs Free Energy 0.065593 Eh
Sum of electronic and zero-point Energies -816.808586 Eh
Sum of electronic and thermal Energies -816.799514 Eh
Sum of electronic and thermal Enthalpies -816.798569 Eh
Sum of electronic and thermal Free Energies -816.844050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3488 -5.1589 2.3095 6.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0031 -52.3922 -53.9744 -15.0873 -5.3225 0.4471

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