GENERAL INFO

Title: 000236633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8ClN3O2
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: -1007.48379994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5904 5.0887 0.2483 5.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3678 -72.4532 -79.8736 8.4189 1.4307 -1.6375

JOB |

Energies

Energy Value Units
SCF Done: -1007.48379939 Eh
Zero-point correction 0.148581 Eh
Thermal correction to Energy 0.159944 Eh
Thermal correction to Enthalpy 0.160888 Eh
Thermal correction to Gibbs Free Energy 0.109434 Eh
Sum of electronic and zero-point Energies -1007.335218 Eh
Sum of electronic and thermal Energies -1007.323856 Eh
Sum of electronic and thermal Enthalpies -1007.322911 Eh
Sum of electronic and thermal Free Energies -1007.374365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5375 -4.6682 2.1055 5.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1474 -72.6930 -78.6640 5.3975 -2.6693 -2.4755

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