GENERAL INFO

Title: 000294794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18BrNO4S
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: -1462.21080973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5761 6.9086 -3.9667 8.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5542 -153.6210 -184.0410 -9.2931 -18.6878 13.6026

JOB |

Energies

Energy Value Units
SCF Done: -1462.21082044 Eh
Zero-point correction 0.321742 Eh
Thermal correction to Energy 0.346941 Eh
Thermal correction to Enthalpy 0.347885 Eh
Thermal correction to Gibbs Free Energy 0.263078 Eh
Sum of electronic and zero-point Energies -1461.889079 Eh
Sum of electronic and thermal Energies -1461.863880 Eh
Sum of electronic and thermal Enthalpies -1461.862935 Eh
Sum of electronic and thermal Free Energies -1461.947743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8386 7.8794 0.6910 8.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4330 -163.1619 -176.5512 4.4766 -9.5718 -18.3708

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