GENERAL INFO

Title: 000210273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 1 O 3 S 2
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: -1508.25572969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4570 0.4059 -0.4124 6.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9493 -123.2550 -117.3555 0.1967 0.5480 5.5410

JOB |

Energies

Energy Value Units
SCF Done: -1508.25570544 Eh
Zero-point correction 0.333087 Eh
Thermal correction to Energy 0.355326 Eh
Thermal correction to Enthalpy 0.356271 Eh
Thermal correction to Gibbs Free Energy 0.276148 Eh
Sum of electronic and zero-point Energies -1507.922618 Eh
Sum of electronic and thermal Energies -1507.900379 Eh
Sum of electronic and thermal Enthalpies -1507.899435 Eh
Sum of electronic and thermal Free Energies -1507.979557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4169 -0.3537 0.8435 6.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1222 -125.7096 -115.9064 0.3912 5.4262 -3.2200

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