GENERAL INFO

Title: 000291513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16BrNO4S
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: -1499.09114807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7332 2.1045 3.2465 3.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0878 -148.7847 -167.2027 12.4429 9.6414 -6.2368

JOB |

Energies

Energy Value Units
SCF Done: -1499.09114579 Eh
Zero-point correction 0.304379 Eh
Thermal correction to Energy 0.329405 Eh
Thermal correction to Enthalpy 0.330349 Eh
Thermal correction to Gibbs Free Energy 0.245847 Eh
Sum of electronic and zero-point Energies -1498.786767 Eh
Sum of electronic and thermal Energies -1498.761741 Eh
Sum of electronic and thermal Enthalpies -1498.760797 Eh
Sum of electronic and thermal Free Energies -1498.845298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5744 1.9707 3.3605 3.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0942 -146.3080 -166.9871 11.5178 12.6506 -3.9292

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