GENERAL INFO

Title: 000118341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 N 1 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -876.400751221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7636 -1.4704 -0.7251 5.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1063 -66.2578 -56.0702 -0.4166 -7.6556 2.6221

JOB |

Energies

Energy Value Units
SCF Done: -876.400744344 Eh
Zero-point correction 0.198691 Eh
Thermal correction to Energy 0.212109 Eh
Thermal correction to Enthalpy 0.213054 Eh
Thermal correction to Gibbs Free Energy 0.158675 Eh
Sum of electronic and zero-point Energies -876.202054 Eh
Sum of electronic and thermal Energies -876.188635 Eh
Sum of electronic and thermal Enthalpies -876.187691 Eh
Sum of electronic and thermal Free Energies -876.242069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0849 -0.7257 -1.7058 6.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1193 -58.7967 -63.5713 4.2611 5.1895 4.5605

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