GENERAL INFO

Title: 000152319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1066.69024682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6406 1.8743 1.8791 3.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6875 -91.9662 -91.8176 -6.1851 -1.6801 3.2058

JOB |

Energies

Energy Value Units
SCF Done: -1066.69022281 Eh
Zero-point correction 0.227475 Eh
Thermal correction to Energy 0.244592 Eh
Thermal correction to Enthalpy 0.245536 Eh
Thermal correction to Gibbs Free Energy 0.181615 Eh
Sum of electronic and zero-point Energies -1066.462748 Eh
Sum of electronic and thermal Energies -1066.445631 Eh
Sum of electronic and thermal Enthalpies -1066.444687 Eh
Sum of electronic and thermal Free Energies -1066.508608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6779 -1.6547 -2.0267 3.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5181 -90.6734 -92.1879 5.4408 1.5630 3.2795

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