GENERAL INFO

Title: 000101958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -911.834617933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8901 -0.4279 -2.7203 7.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1652 -71.6802 -69.8378 5.3100 8.1245 1.2291

JOB |

Energies

Energy Value Units
SCF Done: -911.834637964 Eh
Zero-point correction 0.159762 Eh
Thermal correction to Energy 0.173685 Eh
Thermal correction to Enthalpy 0.174629 Eh
Thermal correction to Gibbs Free Energy 0.116790 Eh
Sum of electronic and zero-point Energies -911.674876 Eh
Sum of electronic and thermal Energies -911.660953 Eh
Sum of electronic and thermal Enthalpies -911.660009 Eh
Sum of electronic and thermal Free Energies -911.717848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1624 1.7210 0.8894 7.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9797 -67.5267 -71.7223 -7.7054 0.5401 1.8345

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