GENERAL INFO

Title: 000161712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 O 4 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: -910.769968981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1491 -2.0090 0.1462 2.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2868 -68.8799 -67.9149 -7.5746 -7.9253 1.2795

JOB |

Energies

Energy Value Units
SCF Done: -910.769974289 Eh
Zero-point correction 0.139622 Eh
Thermal correction to Energy 0.152351 Eh
Thermal correction to Enthalpy 0.153295 Eh
Thermal correction to Gibbs Free Energy 0.098563 Eh
Sum of electronic and zero-point Energies -910.630352 Eh
Sum of electronic and thermal Energies -910.617623 Eh
Sum of electronic and thermal Enthalpies -910.616679 Eh
Sum of electronic and thermal Free Energies -910.671411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1223 2.0290 0.0400 2.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3551 -68.9667 -67.8298 -6.3651 8.3709 -0.9820

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