GENERAL INFO

Title: 000223200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN4O2S
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: -1612.75177158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4704 7.3871 -0.1016 8.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8936 -120.6834 -116.7468 -22.0660 -1.3629 8.7967

JOB |

Energies

Energy Value Units
SCF Done: -1612.75177259 Eh
Zero-point correction 0.183979 Eh
Thermal correction to Energy 0.201091 Eh
Thermal correction to Enthalpy 0.202035 Eh
Thermal correction to Gibbs Free Energy 0.137011 Eh
Sum of electronic and zero-point Energies -1612.567794 Eh
Sum of electronic and thermal Energies -1612.550682 Eh
Sum of electronic and thermal Enthalpies -1612.549738 Eh
Sum of electronic and thermal Free Energies -1612.614761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3760 7.0357 -2.3919 8.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9459 -116.0538 -121.2419 -24.3607 6.9786 7.3754

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