GENERAL INFO

Title: 000285796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18BrNO2S
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: -1235.79775343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7709 -1.9607 -3.9537 4.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3734 -136.0393 -147.4481 1.3975 -1.0913 -5.3711

JOB |

Energies

Energy Value Units
SCF Done: -1235.79770702 Eh
Zero-point correction 0.301315 Eh
Thermal correction to Energy 0.323317 Eh
Thermal correction to Enthalpy 0.324261 Eh
Thermal correction to Gibbs Free Energy 0.246172 Eh
Sum of electronic and zero-point Energies -1235.496392 Eh
Sum of electronic and thermal Energies -1235.474390 Eh
Sum of electronic and thermal Enthalpies -1235.473446 Eh
Sum of electronic and thermal Free Energies -1235.551535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1957 3.8523 -2.2786 4.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9793 -141.7857 -140.0642 4.8778 -2.7107 8.3802

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