GENERAL INFO

Title: 000058177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1038.40858839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0964 0.0965 1.0464 1.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6736 -107.3418 -113.8707 0.4115 2.7241 -1.9195

JOB |

Energies

Energy Value Units
SCF Done: -1038.40850111 Eh
Zero-point correction 0.365889 Eh
Thermal correction to Energy 0.385270 Eh
Thermal correction to Enthalpy 0.386214 Eh
Thermal correction to Gibbs Free Energy 0.316047 Eh
Sum of electronic and zero-point Energies -1038.042612 Eh
Sum of electronic and thermal Energies -1038.023231 Eh
Sum of electronic and thermal Enthalpies -1038.022287 Eh
Sum of electronic and thermal Free Energies -1038.092454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1064 0.1651 -1.0372 1.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5905 -107.7701 -113.3558 -0.6552 2.3134 2.4565

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