GENERAL INFO

Title: 000216086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20BrNOS
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: -1276.19943415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7537 1.4113 -1.9558 5.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4091 -140.3840 -160.0540 -3.7099 -3.7647 0.1527

JOB |

Energies

Energy Value Units
SCF Done: -1276.19939645 Eh
Zero-point correction 0.344010 Eh
Thermal correction to Energy 0.364626 Eh
Thermal correction to Enthalpy 0.365571 Eh
Thermal correction to Gibbs Free Energy 0.291122 Eh
Sum of electronic and zero-point Energies -1275.855387 Eh
Sum of electronic and thermal Energies -1275.834770 Eh
Sum of electronic and thermal Enthalpies -1275.833826 Eh
Sum of electronic and thermal Free Energies -1275.908274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7658 1.1020 2.1180 5.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8177 -139.9773 -160.0968 2.5059 -5.3784 -0.3127

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