GENERAL INFO

Title: 000275665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO5S
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: -1101.21291326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3858 -6.7002 -1.5777 8.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5106 -91.8573 -101.3986 -20.0139 -13.2628 -1.8995

JOB |

Energies

Energy Value Units
SCF Done: -1101.21289071 Eh
Zero-point correction 0.184705 Eh
Thermal correction to Energy 0.200153 Eh
Thermal correction to Enthalpy 0.201097 Eh
Thermal correction to Gibbs Free Energy 0.138686 Eh
Sum of electronic and zero-point Energies -1101.028186 Eh
Sum of electronic and thermal Energies -1101.012738 Eh
Sum of electronic and thermal Enthalpies -1101.011793 Eh
Sum of electronic and thermal Free Energies -1101.074205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5456 6.7769 -0.1622 8.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4875 -92.0496 -98.7650 -20.7744 9.8167 0.0726

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