GENERAL INFO

Title: 000291249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9NO3S
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: -873.780180481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6439 -3.5527 1.9470 4.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8854 -68.2041 -64.1044 -0.2634 1.3965 -2.3359

JOB |

Energies

Energy Value Units
SCF Done: -873.780141943 Eh
Zero-point correction 0.139786 Eh
Thermal correction to Energy 0.151611 Eh
Thermal correction to Enthalpy 0.152555 Eh
Thermal correction to Gibbs Free Energy 0.101799 Eh
Sum of electronic and zero-point Energies -873.640356 Eh
Sum of electronic and thermal Energies -873.628531 Eh
Sum of electronic and thermal Enthalpies -873.627587 Eh
Sum of electronic and thermal Free Energies -873.678343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0260 4.7268 -0.1006 4.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4114 -61.8104 -66.8154 -0.2856 -0.1824 -2.1059

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