GENERAL INFO

Title: 000099367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 Br 1 N 1 O 2 S 1
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: -1049.11805748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0272 -3.1791 1.8206 6.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5192 -124.9009 -124.0560 8.5216 -4.4552 1.9776

JOB |

Energies

Energy Value Units
SCF Done: -1049.11810048 Eh
Zero-point correction 0.337123 Eh
Thermal correction to Energy 0.359054 Eh
Thermal correction to Enthalpy 0.359999 Eh
Thermal correction to Gibbs Free Energy 0.283545 Eh
Sum of electronic and zero-point Energies -1048.780978 Eh
Sum of electronic and thermal Energies -1048.759046 Eh
Sum of electronic and thermal Enthalpies -1048.758102 Eh
Sum of electronic and thermal Free Energies -1048.834555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5955 -4.0580 1.0527 6.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0930 -128.0933 -122.9604 5.4924 -0.3188 1.6762

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