GENERAL INFO

Title: 000117029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1070.91185040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6714 -1.6952 -0.4299 8.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1563 -89.7780 -106.9062 -5.8932 -5.4908 11.3422

JOB |

Energies

Energy Value Units
SCF Done: -1070.91182967 Eh
Zero-point correction 0.275772 Eh
Thermal correction to Energy 0.291913 Eh
Thermal correction to Enthalpy 0.292857 Eh
Thermal correction to Gibbs Free Energy 0.231923 Eh
Sum of electronic and zero-point Energies -1070.636057 Eh
Sum of electronic and thermal Energies -1070.619917 Eh
Sum of electronic and thermal Enthalpies -1070.618973 Eh
Sum of electronic and thermal Free Energies -1070.679906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9891 2.1730 -0.1417 7.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7669 -84.2246 -111.9828 -8.1854 2.7080 -4.4347

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