GENERAL INFO

Title: 000208011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -805.330235289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9676 -0.1319 1.4879 1.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7438 -74.8050 -81.7115 -0.5015 -0.3624 -3.0204

JOB |

Energies

Energy Value Units
SCF Done: -805.330312639 Eh
Zero-point correction 0.247441 Eh
Thermal correction to Energy 0.258696 Eh
Thermal correction to Enthalpy 0.259640 Eh
Thermal correction to Gibbs Free Energy 0.211054 Eh
Sum of electronic and zero-point Energies -805.082872 Eh
Sum of electronic and thermal Energies -805.071617 Eh
Sum of electronic and thermal Enthalpies -805.070673 Eh
Sum of electronic and thermal Free Energies -805.119259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9148 -1.5040 -0.2615 1.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8685 -81.7934 -74.3385 -0.1493 -0.2902 2.3407

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