GENERAL INFO

Title: 000040599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -879.028413433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6225 -1.7517 0.0484 1.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4218 -79.4346 -88.2616 0.8639 1.4420 1.4248

JOB |

Energies

Energy Value Units
SCF Done: -879.028405481 Eh
Zero-point correction 0.211876 Eh
Thermal correction to Energy 0.224345 Eh
Thermal correction to Enthalpy 0.225289 Eh
Thermal correction to Gibbs Free Energy 0.172009 Eh
Sum of electronic and zero-point Energies -878.816530 Eh
Sum of electronic and thermal Energies -878.804060 Eh
Sum of electronic and thermal Enthalpies -878.803116 Eh
Sum of electronic and thermal Free Energies -878.856397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8600 1.6489 0.0068 1.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1855 -79.1736 -88.1674 -1.0547 -1.7060 1.5556

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