GENERAL INFO

Title: 000052615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33842
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: -917.388406713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2754 5.9154 1.1651 6.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5201 -84.6054 -90.2352 -9.6787 -2.8670 -0.2105

JOB |

Energies

Energy Value Units
SCF Done: -917.388400260 Eh
Zero-point correction 0.244774 Eh
Thermal correction to Energy 0.259162 Eh
Thermal correction to Enthalpy 0.260106 Eh
Thermal correction to Gibbs Free Energy 0.203901 Eh
Sum of electronic and zero-point Energies -917.143627 Eh
Sum of electronic and thermal Energies -917.129239 Eh
Sum of electronic and thermal Enthalpies -917.128295 Eh
Sum of electronic and thermal Free Energies -917.184499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4029 5.9141 -1.1347 6.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9815 -83.7633 -89.8797 9.3944 -3.4101 -0.5319

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