GENERAL INFO

Title: 000151433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99421
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: -1027.42098155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6389 -0.3244 0.0853 0.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1588 -92.0413 -74.4617 1.9472 -0.1918 3.3432

JOB |

Energies

Energy Value Units
SCF Done: -1027.42104893 Eh
Zero-point correction 0.202939 Eh
Thermal correction to Energy 0.218595 Eh
Thermal correction to Enthalpy 0.219539 Eh
Thermal correction to Gibbs Free Energy 0.158238 Eh
Sum of electronic and zero-point Energies -1027.218110 Eh
Sum of electronic and thermal Energies -1027.202454 Eh
Sum of electronic and thermal Enthalpies -1027.201510 Eh
Sum of electronic and thermal Free Energies -1027.262811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6395 0.0470 0.3308 0.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0985 -73.8902 -92.4484 -0.0041 -2.0756 -0.8808

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