GENERAL INFO

Title: 000061353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 31 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: -1342.44849428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2094 -4.6227 2.6307 6.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8378 -140.9900 -139.3746 -16.3499 18.6650 4.9237

JOB |

Energies

Energy Value Units
SCF Done: -1342.44851552 Eh
Zero-point correction 0.445030 Eh
Thermal correction to Energy 0.473400 Eh
Thermal correction to Enthalpy 0.474344 Eh
Thermal correction to Gibbs Free Energy 0.379864 Eh
Sum of electronic and zero-point Energies -1342.003486 Eh
Sum of electronic and thermal Energies -1341.975115 Eh
Sum of electronic and thermal Enthalpies -1341.974171 Eh
Sum of electronic and thermal Free Energies -1342.068651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2411 4.4919 2.8118 6.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0747 -139.8516 -140.3369 -13.8572 -18.9199 -4.9806

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