GENERAL INFO

Title: 000187284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 5 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: -1141.69168734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6701 3.1853 1.8500 6.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3548 -100.3627 -97.1244 -0.0538 4.2824 -4.2247

JOB |

Energies

Energy Value Units
SCF Done: -1141.69162362 Eh
Zero-point correction 0.232493 Eh
Thermal correction to Energy 0.250931 Eh
Thermal correction to Enthalpy 0.251875 Eh
Thermal correction to Gibbs Free Energy 0.182756 Eh
Sum of electronic and zero-point Energies -1141.459130 Eh
Sum of electronic and thermal Energies -1141.440693 Eh
Sum of electronic and thermal Enthalpies -1141.439748 Eh
Sum of electronic and thermal Free Energies -1141.508867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2619 -4.0767 -1.1891 6.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2690 -101.1245 -96.5224 0.5127 -5.7322 -5.4789

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