GENERAL INFO

Title: 000089481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -948.908503261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7281 2.0208 -0.7913 3.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9980 -68.8460 -78.6034 -2.0507 -2.9759 1.8315

JOB |

Energies

Energy Value Units
SCF Done: -948.908500378 Eh
Zero-point correction 0.144995 Eh
Thermal correction to Energy 0.157681 Eh
Thermal correction to Enthalpy 0.158625 Eh
Thermal correction to Gibbs Free Energy 0.104200 Eh
Sum of electronic and zero-point Energies -948.763506 Eh
Sum of electronic and thermal Energies -948.750819 Eh
Sum of electronic and thermal Enthalpies -948.749875 Eh
Sum of electronic and thermal Free Energies -948.804300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9118 1.4702 -1.2300 3.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0685 -67.9094 -79.0997 -1.4896 -2.6278 -0.6737

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