GENERAL INFO

Title: 000123294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -687.577499747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3031 -3.3715 0.4460 5.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3212 -55.4174 -56.8321 6.9483 -1.0152 0.0654

JOB |

Energies

Energy Value Units
SCF Done: -687.577493138 Eh
Zero-point correction 0.162481 Eh
Thermal correction to Energy 0.170158 Eh
Thermal correction to Enthalpy 0.171102 Eh
Thermal correction to Gibbs Free Energy 0.129868 Eh
Sum of electronic and zero-point Energies -687.415012 Eh
Sum of electronic and thermal Energies -687.407335 Eh
Sum of electronic and thermal Enthalpies -687.406391 Eh
Sum of electronic and thermal Free Energies -687.447625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9678 2.3233 0.1034 5.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5054 -52.4801 -56.7751 3.9071 0.1818 0.2925

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