GENERAL INFO

Title: 000043162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 31 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: -1417.57683419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5311 -1.5117 1.6841 2.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9538 -143.7188 -145.1899 -9.1986 5.6391 7.6070

JOB |

Energies

Energy Value Units
SCF Done: -1417.57682366 Eh
Zero-point correction 0.448686 Eh
Thermal correction to Energy 0.478323 Eh
Thermal correction to Enthalpy 0.479267 Eh
Thermal correction to Gibbs Free Energy 0.382107 Eh
Sum of electronic and zero-point Energies -1417.128138 Eh
Sum of electronic and thermal Energies -1417.098501 Eh
Sum of electronic and thermal Enthalpies -1417.097556 Eh
Sum of electronic and thermal Free Energies -1417.194717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0911 -1.4920 2.0128 2.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8442 -145.1654 -149.4107 -6.9231 4.7490 9.7024

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