GENERAL INFO

Title: 000202772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 N 1 O 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1349.27683331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7851 -5.2405 -3.4045 9.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4700 -83.1732 -86.1966 7.1099 -12.9956 -0.8588

JOB |

Energies

Energy Value Units
SCF Done: -1349.27672767 Eh
Zero-point correction 0.196293 Eh
Thermal correction to Energy 0.214313 Eh
Thermal correction to Enthalpy 0.215257 Eh
Thermal correction to Gibbs Free Energy 0.148570 Eh
Sum of electronic and zero-point Energies -1349.080435 Eh
Sum of electronic and thermal Energies -1349.062415 Eh
Sum of electronic and thermal Enthalpies -1349.061471 Eh
Sum of electronic and thermal Free Energies -1349.128158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3999 3.9285 4.1820 10.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1453 -81.3220 -85.5451 -13.7334 8.3836 -2.4943

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