GENERAL INFO

Title: 000290106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO3S
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: -991.303922762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2381 0.8548 0.1987 5.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5763 -76.5890 -90.2319 2.6785 -1.1569 -5.4393

JOB |

Energies

Energy Value Units
SCF Done: -991.303926468 Eh
Zero-point correction 0.227394 Eh
Thermal correction to Energy 0.241273 Eh
Thermal correction to Enthalpy 0.242217 Eh
Thermal correction to Gibbs Free Energy 0.186877 Eh
Sum of electronic and zero-point Energies -991.076533 Eh
Sum of electronic and thermal Energies -991.062654 Eh
Sum of electronic and thermal Enthalpies -991.061710 Eh
Sum of electronic and thermal Free Energies -991.117050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2400 0.8290 -0.2500 5.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2491 -76.5860 -90.1771 -2.1282 -0.7919 5.5160

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