GENERAL INFO

Title: 000294790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20BrNO4S
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: -1539.49203033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0374 -2.5286 -1.8689 3.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0479 -165.1966 -169.1202 13.0898 14.7244 -3.9774

JOB |

Energies

Energy Value Units
SCF Done: -1539.49195566 Eh
Zero-point correction 0.350727 Eh
Thermal correction to Energy 0.377497 Eh
Thermal correction to Enthalpy 0.378442 Eh
Thermal correction to Gibbs Free Energy 0.290582 Eh
Sum of electronic and zero-point Energies -1539.141229 Eh
Sum of electronic and thermal Energies -1539.114458 Eh
Sum of electronic and thermal Enthalpies -1539.113514 Eh
Sum of electronic and thermal Free Energies -1539.201374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9037 -0.3637 2.9896 3.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7385 -164.3392 -180.0294 5.5946 -12.8549 5.6902

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