GENERAL INFO

Title: 000012968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 1 O 1 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: -881.682828982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7900 1.8113 -0.0650 2.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5224 -84.6935 -84.0272 -1.4393 -0.7772 1.3425

JOB |

Energies

Energy Value Units
SCF Done: -881.682826181 Eh
Zero-point correction 0.268793 Eh
Thermal correction to Energy 0.284997 Eh
Thermal correction to Enthalpy 0.285941 Eh
Thermal correction to Gibbs Free Energy 0.223214 Eh
Sum of electronic and zero-point Energies -881.414034 Eh
Sum of electronic and thermal Energies -881.397829 Eh
Sum of electronic and thermal Enthalpies -881.396885 Eh
Sum of electronic and thermal Free Energies -881.459613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7946 1.8062 -0.0746 2.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7559 -85.1946 -83.9544 -1.6292 -0.4886 1.5067

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