GENERAL INFO

Title: 000070930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 N 1 O 3 S 2
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: -1430.95455154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3807 -1.1771 -4.8470 5.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3444 -107.9134 -108.9362 4.6183 6.0089 -7.1377

JOB |

Energies

Energy Value Units
SCF Done: -1430.95443130 Eh
Zero-point correction 0.295909 Eh
Thermal correction to Energy 0.316797 Eh
Thermal correction to Enthalpy 0.317741 Eh
Thermal correction to Gibbs Free Energy 0.243057 Eh
Sum of electronic and zero-point Energies -1430.658522 Eh
Sum of electronic and thermal Energies -1430.637635 Eh
Sum of electronic and thermal Enthalpies -1430.636690 Eh
Sum of electronic and thermal Free Energies -1430.711374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4841 4.8936 -0.6581 5.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4155 -106.9809 -106.3001 -6.3185 3.9076 6.1250

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