GENERAL INFO

Title: 000217560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H35NOS
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: -1233.70501788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2823 -1.5064 3.0299 3.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2899 -143.8260 -139.9339 4.2611 -10.2266 4.7452

JOB |

Energies

Energy Value Units
SCF Done: -1233.70495528 Eh
Zero-point correction 0.501583 Eh
Thermal correction to Energy 0.525637 Eh
Thermal correction to Enthalpy 0.526581 Eh
Thermal correction to Gibbs Free Energy 0.445678 Eh
Sum of electronic and zero-point Energies -1233.203372 Eh
Sum of electronic and thermal Energies -1233.179318 Eh
Sum of electronic and thermal Enthalpies -1233.178374 Eh
Sum of electronic and thermal Free Energies -1233.259277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4735 -2.2204 2.4490 3.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0290 -143.8148 -137.8757 7.2601 -8.2488 1.4822

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