GENERAL INFO

Title: 000110646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -1101.28654735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3595 4.8041 -0.5978 4.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5951 -118.1052 -117.5634 -6.5062 14.0208 0.5299

JOB |

Energies

Energy Value Units
SCF Done: -1101.28647211 Eh
Zero-point correction 0.236779 Eh
Thermal correction to Energy 0.254649 Eh
Thermal correction to Enthalpy 0.255593 Eh
Thermal correction to Gibbs Free Energy 0.189548 Eh
Sum of electronic and zero-point Energies -1101.049693 Eh
Sum of electronic and thermal Energies -1101.031823 Eh
Sum of electronic and thermal Enthalpies -1101.030879 Eh
Sum of electronic and thermal Free Energies -1101.096924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8991 4.2873 -1.2569 4.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3822 -110.9825 -120.2251 -2.5355 13.4642 -4.7151

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