GENERAL INFO

Title: 000084703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 37 N 1 O 3 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: -1346.94723928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1023 -7.4789 -11.1722 15.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2898 -146.7217 -159.6824 -19.0471 -31.7479 -11.2724

JOB |

Energies

Energy Value Units
SCF Done: -1346.94725469 Eh
Zero-point correction 0.523698 Eh
Thermal correction to Energy 0.552011 Eh
Thermal correction to Enthalpy 0.552955 Eh
Thermal correction to Gibbs Free Energy 0.462370 Eh
Sum of electronic and zero-point Energies -1346.423557 Eh
Sum of electronic and thermal Energies -1346.395244 Eh
Sum of electronic and thermal Enthalpies -1346.394299 Eh
Sum of electronic and thermal Free Energies -1346.484885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0530 -8.1588 9.9895 15.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8610 -161.0367 -148.2943 16.5916 -28.5624 16.2612

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