GENERAL INFO

Title: 000051508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 1 N 2 O 6 S 1
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: -1996.56769186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9349 -2.5923 -2.1259 5.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1144 -173.9557 -156.1832 9.7660 -1.4762 13.9997

JOB |

Energies

Energy Value Units
SCF Done: -1996.56767015 Eh
Zero-point correction 0.261703 Eh
Thermal correction to Energy 0.286100 Eh
Thermal correction to Enthalpy 0.287044 Eh
Thermal correction to Gibbs Free Energy 0.204926 Eh
Sum of electronic and zero-point Energies -1996.305967 Eh
Sum of electronic and thermal Energies -1996.281571 Eh
Sum of electronic and thermal Enthalpies -1996.280626 Eh
Sum of electronic and thermal Free Energies -1996.362744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8553 -2.6621 2.1847 5.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5733 -174.4204 -156.7255 -9.3766 -1.7364 -13.8215

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