GENERAL INFO

Title: 000086943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58272
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: -1331.33352360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3128 0.4350 1.3689 1.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2772 -116.7861 -116.3069 -11.2004 4.1092 6.3961

JOB |

Energies

Energy Value Units
SCF Done: -1331.33355462 Eh
Zero-point correction 0.274829 Eh
Thermal correction to Energy 0.293838 Eh
Thermal correction to Enthalpy 0.294782 Eh
Thermal correction to Gibbs Free Energy 0.227007 Eh
Sum of electronic and zero-point Energies -1331.058725 Eh
Sum of electronic and thermal Energies -1331.039717 Eh
Sum of electronic and thermal Enthalpies -1331.038772 Eh
Sum of electronic and thermal Free Energies -1331.106547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3480 1.4269 0.0490 1.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5571 -112.1031 -117.2197 0.4085 15.5080 -5.2282

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