GENERAL INFO

Title: 000195905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 37 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: -1422.13319333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4311 -2.9702 1.6576 3.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5213 -153.2547 -159.8870 -18.4290 11.3557 1.1216

JOB |

Energies

Energy Value Units
SCF Done: -1422.13315064 Eh
Zero-point correction 0.522046 Eh
Thermal correction to Energy 0.553082 Eh
Thermal correction to Enthalpy 0.554026 Eh
Thermal correction to Gibbs Free Energy 0.454739 Eh
Sum of electronic and zero-point Energies -1421.611105 Eh
Sum of electronic and thermal Energies -1421.580069 Eh
Sum of electronic and thermal Enthalpies -1421.579125 Eh
Sum of electronic and thermal Free Energies -1421.678412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4693 -3.2781 0.8439 3.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0538 -153.5465 -158.5345 -19.4701 6.0027 1.7694

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