GENERAL INFO

Title: 000084719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1150.15802035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4218 -1.4013 -0.2319 1.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2620 -125.3873 -121.4879 -3.3345 6.3221 -1.7514

JOB |

Energies

Energy Value Units
SCF Done: -1150.15805115 Eh
Zero-point correction 0.340262 Eh
Thermal correction to Energy 0.359442 Eh
Thermal correction to Enthalpy 0.360386 Eh
Thermal correction to Gibbs Free Energy 0.291584 Eh
Sum of electronic and zero-point Energies -1149.817789 Eh
Sum of electronic and thermal Energies -1149.798610 Eh
Sum of electronic and thermal Enthalpies -1149.797665 Eh
Sum of electronic and thermal Free Energies -1149.866467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5645 -1.3322 0.3209 1.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6293 -125.3036 -121.8035 2.8571 6.3082 1.2576

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