GENERAL INFO

Title: 000191351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO3S
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: -914.016159205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3511 2.5922 0.8700 4.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8297 -77.4279 -75.7747 -8.3746 3.0374 -1.1742

JOB |

Energies

Energy Value Units
SCF Done: -914.016160831 Eh
Zero-point correction 0.192337 Eh
Thermal correction to Energy 0.205513 Eh
Thermal correction to Enthalpy 0.206457 Eh
Thermal correction to Gibbs Free Energy 0.149979 Eh
Sum of electronic and zero-point Energies -913.823824 Eh
Sum of electronic and thermal Energies -913.810648 Eh
Sum of electronic and thermal Enthalpies -913.809704 Eh
Sum of electronic and thermal Free Energies -913.866181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3028 2.6500 -0.8806 4.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9585 -77.8688 -75.8077 7.8065 3.1504 1.2992

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