GENERAL INFO

Title: 000290430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13BrN2O2S
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: -1211.56258839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8589 -1.3644 -0.6886 3.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7591 -126.8746 -145.5291 -14.1964 1.3643 -6.5980

JOB |

Energies

Energy Value Units
SCF Done: -1211.56254444 Eh
Zero-point correction 0.241619 Eh
Thermal correction to Energy 0.261410 Eh
Thermal correction to Enthalpy 0.262355 Eh
Thermal correction to Gibbs Free Energy 0.188769 Eh
Sum of electronic and zero-point Energies -1211.320925 Eh
Sum of electronic and thermal Energies -1211.301134 Eh
Sum of electronic and thermal Enthalpies -1211.300190 Eh
Sum of electronic and thermal Free Energies -1211.373775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7525 1.5764 -0.6688 3.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0957 -129.6718 -143.1983 -11.4079 -4.0214 10.3090

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