GENERAL INFO

Title: 000044322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -878.098737125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1473 2.4630 2.3288 3.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1069 -80.3043 -82.1020 -4.3818 -3.7388 -0.8146

JOB |

Energies

Energy Value Units
SCF Done: -878.098719607 Eh
Zero-point correction 0.213698 Eh
Thermal correction to Energy 0.228204 Eh
Thermal correction to Enthalpy 0.229148 Eh
Thermal correction to Gibbs Free Energy 0.169323 Eh
Sum of electronic and zero-point Energies -877.885021 Eh
Sum of electronic and thermal Energies -877.870516 Eh
Sum of electronic and thermal Enthalpies -877.869571 Eh
Sum of electronic and thermal Free Energies -877.929397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1476 -3.3874 -0.1179 3.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0442 -81.7592 -80.4456 -5.6516 0.2723 0.0022

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