GENERAL INFO

Title: 000123217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -844.568432380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0729 3.8251 1.3997 4.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1161 -86.8307 -82.9882 15.9624 6.1586 -0.6037

JOB |

Energies

Energy Value Units
SCF Done: -844.568469163 Eh
Zero-point correction 0.270518 Eh
Thermal correction to Energy 0.285623 Eh
Thermal correction to Enthalpy 0.286567 Eh
Thermal correction to Gibbs Free Energy 0.224047 Eh
Sum of electronic and zero-point Energies -844.297951 Eh
Sum of electronic and thermal Energies -844.282846 Eh
Sum of electronic and thermal Enthalpies -844.281902 Eh
Sum of electronic and thermal Free Energies -844.344422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3300 -3.9150 0.3572 4.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6217 -82.8711 -82.8291 15.0250 -1.4587 -1.1161

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