GENERAL INFO

Title: 000095198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -917.400635980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5099 2.5746 -1.9996 4.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0910 -86.0808 -86.4974 -11.7424 7.7736 -0.8505

JOB |

Energies

Energy Value Units
SCF Done: -917.400641044 Eh
Zero-point correction 0.245625 Eh
Thermal correction to Energy 0.259899 Eh
Thermal correction to Enthalpy 0.260843 Eh
Thermal correction to Gibbs Free Energy 0.203094 Eh
Sum of electronic and zero-point Energies -917.155016 Eh
Sum of electronic and thermal Energies -917.140743 Eh
Sum of electronic and thermal Enthalpies -917.139798 Eh
Sum of electronic and thermal Free Energies -917.197547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4300 -2.6131 -2.0477 4.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0882 -86.5881 -86.9782 -11.0568 -7.1552 0.3249

Report data Creative Commons License
This HTML file Creative Commons License