GENERAL INFO

Title: 000095637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Br 1 O 2 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: -717.896715535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5669 -3.2581 0.7947 5.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0693 -67.0854 -59.8478 1.3858 -2.5361 4.6694

JOB |

Energies

Energy Value Units
SCF Done: -717.896658627 Eh
Zero-point correction 0.107201 Eh
Thermal correction to Energy 0.116170 Eh
Thermal correction to Enthalpy 0.117114 Eh
Thermal correction to Gibbs Free Energy 0.071304 Eh
Sum of electronic and zero-point Energies -717.789458 Eh
Sum of electronic and thermal Energies -717.780488 Eh
Sum of electronic and thermal Enthalpies -717.779544 Eh
Sum of electronic and thermal Free Energies -717.825355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8369 4.1205 0.6353 5.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3036 -66.7594 -58.7453 -2.8999 1.7906 -3.2029

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