GENERAL INFO

Title: 000020544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -803.526303070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7240 -0.0875 -0.7033 6.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6150 -61.5538 -64.1437 -3.9575 3.5642 -2.4801

JOB |

Energies

Energy Value Units
SCF Done: -803.526350415 Eh
Zero-point correction 0.226595 Eh
Thermal correction to Energy 0.239827 Eh
Thermal correction to Enthalpy 0.240772 Eh
Thermal correction to Gibbs Free Energy 0.186727 Eh
Sum of electronic and zero-point Energies -803.299756 Eh
Sum of electronic and thermal Energies -803.286523 Eh
Sum of electronic and thermal Enthalpies -803.285579 Eh
Sum of electronic and thermal Free Energies -803.339624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8051 -0.1737 0.5751 6.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.6822 -64.3828 -62.0463 1.7459 -0.3829 -2.1832

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