GENERAL INFO

Title: 000255831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NS
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: -1147.81148372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1521 -0.1665 -1.3458 2.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6452 -112.3229 -124.5997 -5.2258 -3.8300 3.8932

JOB |

Energies

Energy Value Units
SCF Done: -1147.81148143 Eh
Zero-point correction 0.295332 Eh
Thermal correction to Energy 0.312996 Eh
Thermal correction to Enthalpy 0.313940 Eh
Thermal correction to Gibbs Free Energy 0.247386 Eh
Sum of electronic and zero-point Energies -1147.516149 Eh
Sum of electronic and thermal Energies -1147.498485 Eh
Sum of electronic and thermal Enthalpies -1147.497541 Eh
Sum of electronic and thermal Free Energies -1147.564095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1256 -0.4044 1.3368 2.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1238 -116.2142 -120.6940 3.3112 5.9178 6.1289

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