GENERAL INFO

Title: 000279828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22BrN3O7S
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: -1799.63693857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1504 3.1735 -2.8181 5.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9167 -193.2250 -201.3807 23.8366 -8.2489 11.3497

JOB |

Energies

Energy Value Units
SCF Done: -1799.63682942 Eh
Zero-point correction 0.390465 Eh
Thermal correction to Energy 0.422542 Eh
Thermal correction to Enthalpy 0.423486 Eh
Thermal correction to Gibbs Free Energy 0.317670 Eh
Sum of electronic and zero-point Energies -1799.246364 Eh
Sum of electronic and thermal Energies -1799.214287 Eh
Sum of electronic and thermal Enthalpies -1799.213343 Eh
Sum of electronic and thermal Free Energies -1799.319159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9620 -2.0522 2.8330 5.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8151 -207.6981 -201.8740 -19.3348 3.0595 14.2860

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