GENERAL INFO

Title: 000297432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H7BrO4S2
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: -1227.92435608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9900 5.7827 1.7640 6.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6632 -91.2415 -91.9705 1.5864 -12.3714 1.2336

JOB |

Energies

Energy Value Units
SCF Done: -1227.92435152 Eh
Zero-point correction 0.104136 Eh
Thermal correction to Energy 0.118414 Eh
Thermal correction to Enthalpy 0.119358 Eh
Thermal correction to Gibbs Free Energy 0.061593 Eh
Sum of electronic and zero-point Energies -1227.820216 Eh
Sum of electronic and thermal Energies -1227.805938 Eh
Sum of electronic and thermal Enthalpies -1227.804993 Eh
Sum of electronic and thermal Free Energies -1227.862758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5587 4.9611 2.8664 6.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7974 -97.5569 -85.6183 8.1584 -8.9828 -4.0251

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