GENERAL INFO

Title: 000116241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -689.929812626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1317 0.6585 -0.5161 0.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1939 -60.1276 -59.9379 1.3609 0.2055 1.7471

JOB |

Energies

Energy Value Units
SCF Done: -689.929788249 Eh
Zero-point correction 0.200624 Eh
Thermal correction to Energy 0.212366 Eh
Thermal correction to Enthalpy 0.213310 Eh
Thermal correction to Gibbs Free Energy 0.164065 Eh
Sum of electronic and zero-point Energies -689.729165 Eh
Sum of electronic and thermal Energies -689.717423 Eh
Sum of electronic and thermal Enthalpies -689.716478 Eh
Sum of electronic and thermal Free Energies -689.765724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1799 0.0032 0.8276 0.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9326 -58.4971 -61.7735 0.0005 0.4285 -0.0037

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