GENERAL INFO

Title: 000166488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -917.915795727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4911 0.8465 3.0393 8.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4645 -68.1298 -75.1191 -0.8754 6.3395 -0.6087

JOB |

Energies

Energy Value Units
SCF Done: -917.915774713 Eh
Zero-point correction 0.257082 Eh
Thermal correction to Energy 0.273102 Eh
Thermal correction to Enthalpy 0.274046 Eh
Thermal correction to Gibbs Free Energy 0.213099 Eh
Sum of electronic and zero-point Energies -917.658693 Eh
Sum of electronic and thermal Energies -917.642673 Eh
Sum of electronic and thermal Enthalpies -917.641729 Eh
Sum of electronic and thermal Free Energies -917.702676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1848 -0.5757 3.3918 7.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8145 -68.0913 -75.3530 2.2837 4.9845 2.1976

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