GENERAL INFO

Title: 000264385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NS
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: -1146.59426416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7754 -0.5737 2.8816 3.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4209 -117.7470 -118.7456 8.9544 3.2957 -3.1530

JOB |

Energies

Energy Value Units
SCF Done: -1146.59427460 Eh
Zero-point correction 0.273652 Eh
Thermal correction to Energy 0.290610 Eh
Thermal correction to Enthalpy 0.291554 Eh
Thermal correction to Gibbs Free Energy 0.226103 Eh
Sum of electronic and zero-point Energies -1146.320623 Eh
Sum of electronic and thermal Energies -1146.303665 Eh
Sum of electronic and thermal Enthalpies -1146.302720 Eh
Sum of electronic and thermal Free Energies -1146.368171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3759 -0.1272 -2.7070 3.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2534 -117.7853 -121.3260 6.9195 1.5856 -5.6622

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