GENERAL INFO

Title: 000295392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189920
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: -1768.95118010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1749 -1.7932 -6.1067 6.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6186 -161.7250 -133.9997 -3.4104 6.8519 5.5635

JOB |

Energies

Energy Value Units
SCF Done: -1768.95112455 Eh
Zero-point correction 0.219137 Eh
Thermal correction to Energy 0.239564 Eh
Thermal correction to Enthalpy 0.240508 Eh
Thermal correction to Gibbs Free Energy 0.166906 Eh
Sum of electronic and zero-point Energies -1768.731987 Eh
Sum of electronic and thermal Energies -1768.711561 Eh
Sum of electronic and thermal Enthalpies -1768.710616 Eh
Sum of electronic and thermal Free Energies -1768.784218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2296 -2.9198 5.7716 6.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1690 -158.4192 -133.8709 3.5600 8.3242 -10.0761

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