GENERAL INFO

Title: 000070806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 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: -992.528124737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3689 -1.6549 0.8618 4.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2486 -86.4003 -88.6253 2.6591 7.5756 3.4738

JOB |

Energies

Energy Value Units
SCF Done: -992.528256341 Eh
Zero-point correction 0.249406 Eh
Thermal correction to Energy 0.264605 Eh
Thermal correction to Enthalpy 0.265549 Eh
Thermal correction to Gibbs Free Energy 0.204421 Eh
Sum of electronic and zero-point Energies -992.278850 Eh
Sum of electronic and thermal Energies -992.263651 Eh
Sum of electronic and thermal Enthalpies -992.262707 Eh
Sum of electronic and thermal Free Energies -992.323836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3865 1.3323 1.2457 4.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5065 -85.5059 -90.1324 5.0273 -7.2639 -2.4748

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