GENERAL INFO

Title: 000131009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Cl 2 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: -1278.38858385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7221 0.1559 -2.5478 2.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1200 -73.8047 -67.1986 -1.1904 13.1924 1.8782

JOB |

Energies

Energy Value Units
SCF Done: -1278.38854130 Eh
Zero-point correction 0.121807 Eh
Thermal correction to Energy 0.132095 Eh
Thermal correction to Enthalpy 0.133040 Eh
Thermal correction to Gibbs Free Energy 0.083158 Eh
Sum of electronic and zero-point Energies -1278.266734 Eh
Sum of electronic and thermal Energies -1278.256446 Eh
Sum of electronic and thermal Enthalpies -1278.255502 Eh
Sum of electronic and thermal Free Energies -1278.305384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6648 -1.5163 2.0728 2.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6258 -68.9076 -71.7670 -7.5589 12.4439 -3.9311

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