GENERAL INFO

Title: 000151048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -913.033891076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0565 0.9567 2.1143 2.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3210 -69.5092 -76.4880 -4.2361 7.1506 3.9009

JOB |

Energies

Energy Value Units
SCF Done: -913.033878611 Eh
Zero-point correction 0.169216 Eh
Thermal correction to Energy 0.182259 Eh
Thermal correction to Enthalpy 0.183204 Eh
Thermal correction to Gibbs Free Energy 0.127540 Eh
Sum of electronic and zero-point Energies -912.864662 Eh
Sum of electronic and thermal Energies -912.851619 Eh
Sum of electronic and thermal Enthalpies -912.850675 Eh
Sum of electronic and thermal Free Energies -912.906338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0857 -0.0575 -2.3191 2.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8312 -71.1170 -72.7041 5.4540 6.1787 -4.5753

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