GENERAL INFO

Title: 000108009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -1027.43346484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7018 -0.7798 1.2469 3.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5842 -90.9232 -85.1632 2.6258 12.7816 -3.4322

JOB |

Energies

Energy Value Units
SCF Done: -1027.43346903 Eh
Zero-point correction 0.203814 Eh
Thermal correction to Energy 0.218460 Eh
Thermal correction to Enthalpy 0.219405 Eh
Thermal correction to Gibbs Free Energy 0.161663 Eh
Sum of electronic and zero-point Energies -1027.229655 Eh
Sum of electronic and thermal Energies -1027.215009 Eh
Sum of electronic and thermal Enthalpies -1027.214065 Eh
Sum of electronic and thermal Free Energies -1027.271806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4448 0.5500 -1.9231 3.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7603 -90.4305 -86.5412 -8.8853 -9.9959 1.2902

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