GENERAL INFO

Title: 000153781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -875.964893294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8272 -3.9979 1.4698 4.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4060 -77.8554 -72.0447 1.1512 1.8285 0.6730

JOB |

Energies

Energy Value Units
SCF Done: -875.964870385 Eh
Zero-point correction 0.183886 Eh
Thermal correction to Energy 0.197880 Eh
Thermal correction to Enthalpy 0.198824 Eh
Thermal correction to Gibbs Free Energy 0.141501 Eh
Sum of electronic and zero-point Energies -875.780984 Eh
Sum of electronic and thermal Energies -875.766991 Eh
Sum of electronic and thermal Enthalpies -875.766046 Eh
Sum of electronic and thermal Free Energies -875.823370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7584 4.1059 -1.1811 4.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3620 -77.4725 -71.8425 -0.5387 -2.0006 -0.0705

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