GENERAL INFO

Title: 000086526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1331.32154420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8341 -4.0375 -1.2078 4.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1783 -116.3820 -118.4656 2.3520 4.9127 7.3696

JOB |

Energies

Energy Value Units
SCF Done: -1331.32147642 Eh
Zero-point correction 0.273640 Eh
Thermal correction to Energy 0.293409 Eh
Thermal correction to Enthalpy 0.294354 Eh
Thermal correction to Gibbs Free Energy 0.223448 Eh
Sum of electronic and zero-point Energies -1331.047836 Eh
Sum of electronic and thermal Energies -1331.028067 Eh
Sum of electronic and thermal Enthalpies -1331.027123 Eh
Sum of electronic and thermal Free Energies -1331.098028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0728 4.0329 -1.0224 4.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1275 -114.6045 -118.2930 0.0903 -8.5258 -6.5562

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