GENERAL INFO

Title: 000270946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClN4O2S
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: -1652.13762369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9544 -1.5396 0.3446 4.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1666 -131.3047 -124.5547 1.7737 1.5175 0.5106

JOB |

Energies

Energy Value Units
SCF Done: -1652.13762562 Eh
Zero-point correction 0.212710 Eh
Thermal correction to Energy 0.231443 Eh
Thermal correction to Enthalpy 0.232387 Eh
Thermal correction to Gibbs Free Energy 0.160903 Eh
Sum of electronic and zero-point Energies -1651.924916 Eh
Sum of electronic and thermal Energies -1651.906182 Eh
Sum of electronic and thermal Enthalpies -1651.905238 Eh
Sum of electronic and thermal Free Energies -1651.976723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0620 1.1996 0.4329 4.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2298 -130.9005 -124.6766 2.4756 -1.3664 -1.0793

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