GENERAL INFO

Title: 000025406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -889.250152254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9071 -0.0008 -1.0513 4.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0208 -50.1197 -66.4226 0.0028 6.6457 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -889.250161821 Eh
Zero-point correction 0.116106 Eh
Thermal correction to Energy 0.125372 Eh
Thermal correction to Enthalpy 0.126316 Eh
Thermal correction to Gibbs Free Energy 0.080714 Eh
Sum of electronic and zero-point Energies -889.134056 Eh
Sum of electronic and thermal Energies -889.124790 Eh
Sum of electronic and thermal Enthalpies -889.123846 Eh
Sum of electronic and thermal Free Energies -889.169448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9727 0.0000 0.7673 4.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0715 -50.1196 -65.3387 -0.0001 -6.1637 0.0000

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