GENERAL INFO

Title: 000119565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 2 O 3 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: -1047.82568686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8588 -1.5734 3.0925 3.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8970 -96.4279 -100.2818 -10.6572 -3.3669 -1.6076

JOB |

Energies

Energy Value Units
SCF Done: -1047.82567070 Eh
Zero-point correction 0.262447 Eh
Thermal correction to Energy 0.280382 Eh
Thermal correction to Enthalpy 0.281326 Eh
Thermal correction to Gibbs Free Energy 0.215353 Eh
Sum of electronic and zero-point Energies -1047.563223 Eh
Sum of electronic and thermal Energies -1047.545289 Eh
Sum of electronic and thermal Enthalpies -1047.544344 Eh
Sum of electronic and thermal Free Energies -1047.610318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7651 -0.1353 -3.5156 3.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5475 -96.5210 -98.4207 11.9217 -0.5443 2.4417

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