GENERAL INFO

Title: 000203321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 N 2 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: -1094.92000225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5838 0.2084 1.1173 1.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6502 -114.5211 -123.2268 3.0184 1.1507 5.1233

JOB |

Energies

Energy Value Units
SCF Done: -1094.91986585 Eh
Zero-point correction 0.409262 Eh
Thermal correction to Energy 0.428451 Eh
Thermal correction to Enthalpy 0.429395 Eh
Thermal correction to Gibbs Free Energy 0.360221 Eh
Sum of electronic and zero-point Energies -1094.510603 Eh
Sum of electronic and thermal Energies -1094.491415 Eh
Sum of electronic and thermal Enthalpies -1094.490470 Eh
Sum of electronic and thermal Free Energies -1094.559645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4861 0.2511 1.2359 1.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6807 -117.5428 -121.4203 2.8835 2.1596 5.5672

Report data Creative Commons License
This HTML file Creative Commons License