GENERAL INFO

Title: 000295390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189938
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: -1768.95236452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0478 -0.7590 4.8476 4.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3506 -163.4535 -132.0282 -8.9490 -11.8883 9.8214

JOB |

Energies

Energy Value Units
SCF Done: -1768.95234509 Eh
Zero-point correction 0.218935 Eh
Thermal correction to Energy 0.239381 Eh
Thermal correction to Enthalpy 0.240326 Eh
Thermal correction to Gibbs Free Energy 0.166052 Eh
Sum of electronic and zero-point Energies -1768.733410 Eh
Sum of electronic and thermal Energies -1768.712964 Eh
Sum of electronic and thermal Enthalpies -1768.712019 Eh
Sum of electronic and thermal Free Energies -1768.786293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1413 -0.9613 -4.6747 4.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1476 -166.4446 -127.0628 -2.4493 -13.9007 -3.3498

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