GENERAL INFO

Title: 000187924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118226
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: -805.297377498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6694 3.5757 -0.0523 5.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3887 -77.8072 -75.8342 0.7594 0.1810 0.0557

JOB |

Energies

Energy Value Units
SCF Done: -805.297379742 Eh
Zero-point correction 0.241448 Eh
Thermal correction to Energy 0.256305 Eh
Thermal correction to Enthalpy 0.257249 Eh
Thermal correction to Gibbs Free Energy 0.196703 Eh
Sum of electronic and zero-point Energies -805.055932 Eh
Sum of electronic and thermal Energies -805.041075 Eh
Sum of electronic and thermal Enthalpies -805.040130 Eh
Sum of electronic and thermal Free Energies -805.100677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6004 3.6455 0.0034 5.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3295 -77.6582 -75.8319 -3.8623 0.0790 0.0015

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