GENERAL INFO

Title: 000109334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 1 O 7 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: -1255.02475444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2267 -3.5878 1.2923 4.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1368 -114.8852 -115.2470 5.4192 8.8051 -12.4583

JOB |

Energies

Energy Value Units
SCF Done: -1255.02481457 Eh
Zero-point correction 0.257764 Eh
Thermal correction to Energy 0.277661 Eh
Thermal correction to Enthalpy 0.278605 Eh
Thermal correction to Gibbs Free Energy 0.207929 Eh
Sum of electronic and zero-point Energies -1254.767051 Eh
Sum of electronic and thermal Energies -1254.747153 Eh
Sum of electronic and thermal Enthalpies -1254.746209 Eh
Sum of electronic and thermal Free Energies -1254.816885 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4689 0.1956 -3.6555 4.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0560 -120.9068 -106.4496 -13.5755 -3.0156 -7.9948

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