GENERAL INFO

Title: 000263618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17BrN2O4S
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: -1364.07354742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0615 -2.7502 -3.1532 9.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9080 -164.9121 -145.1317 -0.4627 -4.4707 4.5686

JOB |

Energies

Energy Value Units
SCF Done: -1364.07371712 Eh
Zero-point correction 0.296680 Eh
Thermal correction to Energy 0.318041 Eh
Thermal correction to Enthalpy 0.318986 Eh
Thermal correction to Gibbs Free Energy 0.244102 Eh
Sum of electronic and zero-point Energies -1363.777037 Eh
Sum of electronic and thermal Energies -1363.755676 Eh
Sum of electronic and thermal Enthalpies -1363.754731 Eh
Sum of electronic and thermal Free Energies -1363.829615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5968 -0.9411 2.7774 9.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9496 -164.8026 -146.3164 -5.2430 -8.5342 6.0283

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