GENERAL INFO

Title: 000181393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1076.47823816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1869 4.4855 1.8612 4.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6214 -132.6218 -118.9003 -6.4314 -0.7272 -6.2541

JOB |

Energies

Energy Value Units
SCF Done: -1076.47827253 Eh
Zero-point correction 0.374330 Eh
Thermal correction to Energy 0.393649 Eh
Thermal correction to Enthalpy 0.394593 Eh
Thermal correction to Gibbs Free Energy 0.326146 Eh
Sum of electronic and zero-point Energies -1076.103943 Eh
Sum of electronic and thermal Energies -1076.084624 Eh
Sum of electronic and thermal Enthalpies -1076.083679 Eh
Sum of electronic and thermal Free Energies -1076.152126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0098 -3.9681 0.4352 4.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8258 -126.4439 -116.6404 -9.6275 -0.9372 1.1771

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