GENERAL INFO

Title: 000046077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 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: -1185.45533335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4165 4.0949 -1.9546 4.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3699 -123.6704 -117.4547 -13.0064 2.7869 -0.0207

JOB |

Energies

Energy Value Units
SCF Done: -1185.45525528 Eh
Zero-point correction 0.333703 Eh
Thermal correction to Energy 0.356499 Eh
Thermal correction to Enthalpy 0.357444 Eh
Thermal correction to Gibbs Free Energy 0.276096 Eh
Sum of electronic and zero-point Energies -1185.121552 Eh
Sum of electronic and thermal Energies -1185.098756 Eh
Sum of electronic and thermal Enthalpies -1185.097812 Eh
Sum of electronic and thermal Free Energies -1185.179159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3937 -3.9462 -2.2439 4.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2866 -123.1819 -117.8702 -12.6143 -3.2138 -0.7262

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