GENERAL INFO

Title: 000162488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 35 N 1 S 2
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: -1518.50862167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4845 -3.9088 0.8921 4.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4324 -156.3824 -146.0264 -5.7522 -0.8822 4.3934

JOB |

Energies

Energy Value Units
SCF Done: -1518.50862252 Eh
Zero-point correction 0.488234 Eh
Thermal correction to Energy 0.515633 Eh
Thermal correction to Enthalpy 0.516577 Eh
Thermal correction to Gibbs Free Energy 0.424404 Eh
Sum of electronic and zero-point Energies -1518.020388 Eh
Sum of electronic and thermal Energies -1517.992990 Eh
Sum of electronic and thermal Enthalpies -1517.992046 Eh
Sum of electronic and thermal Free Energies -1518.084219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4866 -3.8930 -0.9554 4.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4364 -153.9237 -146.1986 5.3485 -0.7576 -4.2991

Report data Creative Commons License
This HTML file Creative Commons License