GENERAL INFO

Title: 000289092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15BrN2O3S
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: -1325.74076435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8752 -1.8044 4.8958 5.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6241 -143.2883 -151.3811 -32.5752 -0.6786 10.4724

JOB |

Energies

Energy Value Units
SCF Done: -1325.74079354 Eh
Zero-point correction 0.268978 Eh
Thermal correction to Energy 0.292063 Eh
Thermal correction to Enthalpy 0.293007 Eh
Thermal correction to Gibbs Free Energy 0.210901 Eh
Sum of electronic and zero-point Energies -1325.471815 Eh
Sum of electronic and thermal Energies -1325.448731 Eh
Sum of electronic and thermal Enthalpies -1325.447786 Eh
Sum of electronic and thermal Free Energies -1325.529892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2768 0.8184 -4.9072 5.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3452 -135.7517 -153.8729 36.3626 -8.8693 8.1267

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