GENERAL INFO

Title: 000194447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -1028.45842886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1251 -0.4935 -0.4830 1.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3961 -77.9910 -96.6265 5.1503 9.5931 -4.9277

JOB |

Energies

Energy Value Units
SCF Done: -1028.45841129 Eh
Zero-point correction 0.221890 Eh
Thermal correction to Energy 0.238446 Eh
Thermal correction to Enthalpy 0.239390 Eh
Thermal correction to Gibbs Free Energy 0.176791 Eh
Sum of electronic and zero-point Energies -1028.236522 Eh
Sum of electronic and thermal Energies -1028.219965 Eh
Sum of electronic and thermal Enthalpies -1028.219021 Eh
Sum of electronic and thermal Free Energies -1028.281621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0253 -0.5321 0.6391 1.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8811 -80.4940 -91.2146 -8.9441 7.0368 6.2210

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