GENERAL INFO

Title: 000051142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 36 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1235.07481556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.4507 2.3091 1.0995 25.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
54.8912 -128.1625 -139.7885 -22.8608 -9.7102 -7.3193

JOB |

Energies

Energy Value Units
SCF Done: -1235.07481353 Eh
Zero-point correction 0.517262 Eh
Thermal correction to Energy 0.544664 Eh
Thermal correction to Enthalpy 0.545608 Eh
Thermal correction to Gibbs Free Energy 0.453264 Eh
Sum of electronic and zero-point Energies -1234.557551 Eh
Sum of electronic and thermal Energies -1234.530150 Eh
Sum of electronic and thermal Enthalpies -1234.529206 Eh
Sum of electronic and thermal Free Energies -1234.621550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.9468 0.8869 -2.7083 26.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
60.4043 -125.8432 -141.9909 12.2250 -22.8190 2.3099

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