GENERAL INFO

Title: 000164701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 1 O 6 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: -1021.70710093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2888 -0.5316 -0.0445 8.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2295 -69.0201 -75.5706 -3.8101 0.3254 -1.2261

JOB |

Energies

Energy Value Units
SCF Done: -1021.70713466 Eh
Zero-point correction 0.119243 Eh
Thermal correction to Energy 0.131988 Eh
Thermal correction to Enthalpy 0.132933 Eh
Thermal correction to Gibbs Free Energy 0.079754 Eh
Sum of electronic and zero-point Energies -1021.587892 Eh
Sum of electronic and thermal Energies -1021.575146 Eh
Sum of electronic and thermal Enthalpies -1021.574202 Eh
Sum of electronic and thermal Free Energies -1021.627381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2606 0.0441 0.8648 8.3059

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8115 -69.2888 -75.6154 3.7906 1.0011 -0.0058

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