GENERAL INFO

Title: 000018831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 1 N 5
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: -849.992610214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8123 0.0028 0.0008 4.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9142 -42.7476 -60.6621 0.0094 -0.0015 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -849.992610216 Eh
Zero-point correction 0.087668 Eh
Thermal correction to Energy 0.095517 Eh
Thermal correction to Enthalpy 0.096461 Eh
Thermal correction to Gibbs Free Energy 0.054904 Eh
Sum of electronic and zero-point Energies -849.904942 Eh
Sum of electronic and thermal Energies -849.897093 Eh
Sum of electronic and thermal Enthalpies -849.896149 Eh
Sum of electronic and thermal Free Energies -849.937706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8123 0.0000 0.0010 4.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7785 -42.7476 -60.6621 -0.0001 -0.0003 0.0000

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