GENERAL INFO

Title: 000086465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Br 1 O 4 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: -1254.72913602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1809 -0.4236 3.9565 4.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6167 -122.1463 -152.2380 -3.9530 -3.5090 1.0734

JOB |

Energies

Energy Value Units
SCF Done: -1254.72894461 Eh
Zero-point correction 0.283418 Eh
Thermal correction to Energy 0.304627 Eh
Thermal correction to Enthalpy 0.305571 Eh
Thermal correction to Gibbs Free Energy 0.230171 Eh
Sum of electronic and zero-point Energies -1254.445527 Eh
Sum of electronic and thermal Energies -1254.424318 Eh
Sum of electronic and thermal Enthalpies -1254.423374 Eh
Sum of electronic and thermal Free Energies -1254.498773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6239 -1.5566 -3.9416 4.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7923 -124.8552 -150.2630 1.7035 -10.2665 -5.9078

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