GENERAL INFO

Title: 000159173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -879.413538776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5992 -2.0086 -0.8758 2.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1367 -60.3752 -83.3291 -3.5953 -5.9097 0.2392

JOB |

Energies

Energy Value Units
SCF Done: -879.413515513 Eh
Zero-point correction 0.224876 Eh
Thermal correction to Energy 0.237315 Eh
Thermal correction to Enthalpy 0.238259 Eh
Thermal correction to Gibbs Free Energy 0.185105 Eh
Sum of electronic and zero-point Energies -879.188639 Eh
Sum of electronic and thermal Energies -879.176200 Eh
Sum of electronic and thermal Enthalpies -879.175256 Eh
Sum of electronic and thermal Free Energies -879.228410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9591 -1.0132 0.9628 1.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0181 -59.9208 -83.3782 5.0001 -5.4679 -0.1121

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