GENERAL INFO

Title: 000246144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO2S
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: -837.860194151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4711 0.9478 -0.0363 1.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7841 -67.1269 -66.9106 -4.2712 1.2516 0.0809

JOB |

Energies

Energy Value Units
SCF Done: -837.860188383 Eh
Zero-point correction 0.169778 Eh
Thermal correction to Energy 0.180492 Eh
Thermal correction to Enthalpy 0.181436 Eh
Thermal correction to Gibbs Free Energy 0.132651 Eh
Sum of electronic and zero-point Energies -837.690410 Eh
Sum of electronic and thermal Energies -837.679696 Eh
Sum of electronic and thermal Enthalpies -837.678752 Eh
Sum of electronic and thermal Free Energies -837.727538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4018 -0.9799 -0.0180 1.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0863 -67.9847 -66.7660 -4.2187 -1.0822 0.1806

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