GENERAL INFO

Title: 000294518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN2O4S
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: -1768.94810307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6710 -3.9210 1.5901 7.8997

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0821 -139.6823 -119.2981 26.1279 7.2673 5.2562

JOB |

Energies

Energy Value Units
SCF Done: -1768.94816345 Eh
Zero-point correction 0.219401 Eh
Thermal correction to Energy 0.239721 Eh
Thermal correction to Enthalpy 0.240665 Eh
Thermal correction to Gibbs Free Energy 0.167427 Eh
Sum of electronic and zero-point Energies -1768.728762 Eh
Sum of electronic and thermal Energies -1768.708442 Eh
Sum of electronic and thermal Enthalpies -1768.707498 Eh
Sum of electronic and thermal Free Energies -1768.780736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4246 0.8344 -4.5202 7.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7349 -123.1864 -138.3718 -22.2555 -20.1322 -5.0795

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