GENERAL INFO

Title: 000195641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 31 Br 1 N 2 S 2
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: -1508.04894952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6452 -2.0078 3.9348 4.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6634 -144.1100 -153.3914 -9.3631 -8.6668 1.5643

JOB |

Energies

Energy Value Units
SCF Done: -1508.04877935 Eh
Zero-point correction 0.441790 Eh
Thermal correction to Energy 0.467661 Eh
Thermal correction to Enthalpy 0.468605 Eh
Thermal correction to Gibbs Free Energy 0.383721 Eh
Sum of electronic and zero-point Energies -1507.606989 Eh
Sum of electronic and thermal Energies -1507.581118 Eh
Sum of electronic and thermal Enthalpies -1507.580174 Eh
Sum of electronic and thermal Free Energies -1507.665058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7443 1.3447 4.1909 4.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1837 -141.3700 -150.3064 -5.0150 1.2491 -1.2791

Report data Creative Commons License
This HTML file Creative Commons License