GENERAL INFO

Title: 000213239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11NO2S
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: -799.757780439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6426 0.3357 -1.7807 4.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2702 -55.9859 -70.9651 1.6388 9.6528 -2.3679

JOB |

Energies

Energy Value Units
SCF Done: -799.757785714 Eh
Zero-point correction 0.158509 Eh
Thermal correction to Energy 0.170506 Eh
Thermal correction to Enthalpy 0.171450 Eh
Thermal correction to Gibbs Free Energy 0.121111 Eh
Sum of electronic and zero-point Energies -799.599277 Eh
Sum of electronic and thermal Energies -799.587280 Eh
Sum of electronic and thermal Enthalpies -799.586336 Eh
Sum of electronic and thermal Free Energies -799.636674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7698 -0.6130 3.2015 4.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5126 -57.4340 -62.8017 -5.0806 -10.2314 -3.4592

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