GENERAL INFO

Title: 000170338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 2 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: -799.788749516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7226 2.4416 -0.5634 2.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3809 -69.3411 -60.7463 -5.6181 -3.2451 -2.0846

JOB |

Energies

Energy Value Units
SCF Done: -799.788749497 Eh
Zero-point correction 0.160512 Eh
Thermal correction to Energy 0.172962 Eh
Thermal correction to Enthalpy 0.173906 Eh
Thermal correction to Gibbs Free Energy 0.118996 Eh
Sum of electronic and zero-point Energies -799.628237 Eh
Sum of electronic and thermal Energies -799.615788 Eh
Sum of electronic and thermal Enthalpies -799.614844 Eh
Sum of electronic and thermal Free Energies -799.669753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7058 -2.4480 0.5574 2.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3605 -69.1675 -60.8634 5.5433 2.7982 -2.1309

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