GENERAL INFO

Title: 000285502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13BrOS
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: -1026.98387193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1763 -0.4215 1.1853 4.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4787 -113.2570 -112.2776 -3.9003 -3.5082 1.2855

JOB |

Energies

Energy Value Units
SCF Done: -1026.98386942 Eh
Zero-point correction 0.226923 Eh
Thermal correction to Energy 0.243135 Eh
Thermal correction to Enthalpy 0.244080 Eh
Thermal correction to Gibbs Free Energy 0.180776 Eh
Sum of electronic and zero-point Energies -1026.756946 Eh
Sum of electronic and thermal Energies -1026.740734 Eh
Sum of electronic and thermal Enthalpies -1026.739790 Eh
Sum of electronic and thermal Free Energies -1026.803093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1307 0.2573 -1.3769 4.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2467 -112.8632 -111.8911 2.6485 4.4068 1.3287

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