GENERAL INFO

Title: 000286339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13BrO2S
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: -1140.22473827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5056 -0.3949 -2.6291 3.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9605 -133.7977 -121.7245 2.2771 5.7499 0.5537

JOB |

Energies

Energy Value Units
SCF Done: -1140.22473808 Eh
Zero-point correction 0.237418 Eh
Thermal correction to Energy 0.255806 Eh
Thermal correction to Enthalpy 0.256751 Eh
Thermal correction to Gibbs Free Energy 0.186493 Eh
Sum of electronic and zero-point Energies -1139.987321 Eh
Sum of electronic and thermal Energies -1139.968932 Eh
Sum of electronic and thermal Enthalpies -1139.967987 Eh
Sum of electronic and thermal Free Energies -1140.038245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6677 -2.3878 0.9230 3.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2145 -125.4473 -128.0609 -11.9667 -4.4687 -3.2275

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