GENERAL INFO

Title: 000078165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -989.147848232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3517 -0.3350 1.6139 2.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2529 -79.6997 -83.5893 4.4368 -7.0463 0.2616

JOB |

Energies

Energy Value Units
SCF Done: -989.147843892 Eh
Zero-point correction 0.196700 Eh
Thermal correction to Energy 0.210695 Eh
Thermal correction to Enthalpy 0.211640 Eh
Thermal correction to Gibbs Free Energy 0.153607 Eh
Sum of electronic and zero-point Energies -988.951144 Eh
Sum of electronic and thermal Energies -988.937149 Eh
Sum of electronic and thermal Enthalpies -988.936204 Eh
Sum of electronic and thermal Free Energies -988.994236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3554 0.0139 1.6435 2.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7719 -80.0675 -83.3991 3.2885 -7.5323 -0.2899

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