GENERAL INFO

Title: 000226808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NOS
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: -841.241423348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4732 1.3862 0.6875 3.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1696 -83.4997 -75.2415 5.3851 -0.7879 2.8240

JOB |

Energies

Energy Value Units
SCF Done: -841.241385808 Eh
Zero-point correction 0.219316 Eh
Thermal correction to Energy 0.232014 Eh
Thermal correction to Enthalpy 0.232958 Eh
Thermal correction to Gibbs Free Energy 0.181650 Eh
Sum of electronic and zero-point Energies -841.022070 Eh
Sum of electronic and thermal Energies -841.009372 Eh
Sum of electronic and thermal Enthalpies -841.008428 Eh
Sum of electronic and thermal Free Energies -841.059736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3602 -1.3446 1.1674 3.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5203 -85.2965 -74.5323 5.2167 -0.4116 -0.0294

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