GENERAL INFO

Title: 000033313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21919
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: -1150.20046567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5044 -0.3882 -0.7295 0.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0818 -114.3997 -126.1784 -2.0274 -7.1169 -5.5448

JOB |

Energies

Energy Value Units
SCF Done: -1150.20045953 Eh
Zero-point correction 0.341296 Eh
Thermal correction to Energy 0.360530 Eh
Thermal correction to Enthalpy 0.361475 Eh
Thermal correction to Gibbs Free Energy 0.292209 Eh
Sum of electronic and zero-point Energies -1149.859163 Eh
Sum of electronic and thermal Energies -1149.839929 Eh
Sum of electronic and thermal Enthalpies -1149.838985 Eh
Sum of electronic and thermal Free Energies -1149.908250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4638 0.4058 -0.7465 0.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6474 -114.4161 -126.4822 -2.3906 6.7417 5.7137

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