GENERAL INFO

Title: 000181961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -1218.98003012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1654 -0.4871 3.7405 4.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4648 -111.3113 -112.7897 -15.4830 -15.9468 0.0189

JOB |

Energies

Energy Value Units
SCF Done: -1218.98002635 Eh
Zero-point correction 0.267621 Eh
Thermal correction to Energy 0.287285 Eh
Thermal correction to Enthalpy 0.288229 Eh
Thermal correction to Gibbs Free Energy 0.217142 Eh
Sum of electronic and zero-point Energies -1218.712405 Eh
Sum of electronic and thermal Energies -1218.692742 Eh
Sum of electronic and thermal Enthalpies -1218.691798 Eh
Sum of electronic and thermal Free Energies -1218.762884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1854 0.9143 -3.6418 4.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7827 -111.3060 -112.4598 13.8436 16.5272 0.2918

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