GENERAL INFO

Title: 000190829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114043
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: -844.559748911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0169 -0.0757 0.1989 2.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7697 -81.8068 -80.9967 2.7549 2.9463 -1.9323

JOB |

Energies

Energy Value Units
SCF Done: -844.559860582 Eh
Zero-point correction 0.273555 Eh
Thermal correction to Energy 0.285860 Eh
Thermal correction to Enthalpy 0.286804 Eh
Thermal correction to Gibbs Free Energy 0.235116 Eh
Sum of electronic and zero-point Energies -844.286305 Eh
Sum of electronic and thermal Energies -844.274001 Eh
Sum of electronic and thermal Enthalpies -844.273057 Eh
Sum of electronic and thermal Free Energies -844.324744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0104 -0.2161 0.1493 2.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7339 -81.2067 -81.2448 0.8582 -3.6215 1.5191

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