GENERAL INFO

Title: 000225103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2O2S
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: -1503.57716709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8190 2.1442 0.3973 2.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9080 -94.1958 -111.9429 -4.6713 9.6951 -6.5461

JOB |

Energies

Energy Value Units
SCF Done: -1503.57718600 Eh
Zero-point correction 0.176478 Eh
Thermal correction to Energy 0.191568 Eh
Thermal correction to Enthalpy 0.192513 Eh
Thermal correction to Gibbs Free Energy 0.130850 Eh
Sum of electronic and zero-point Energies -1503.400708 Eh
Sum of electronic and thermal Energies -1503.385618 Eh
Sum of electronic and thermal Enthalpies -1503.384673 Eh
Sum of electronic and thermal Free Energies -1503.446336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8632 1.6763 1.3671 2.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5878 -91.8782 -112.9687 -7.0262 6.6736 2.1384

Report data Creative Commons License
This HTML file Creative Commons License