GENERAL INFO

Title: 000282936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NOS3
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: -2018.90328590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5891 -3.9960 -0.9344 4.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4679 -154.7676 -155.9088 -4.3862 4.9674 -1.4610

JOB |

Energies

Energy Value Units
SCF Done: -2018.90327760 Eh
Zero-point correction 0.300419 Eh
Thermal correction to Energy 0.323763 Eh
Thermal correction to Enthalpy 0.324707 Eh
Thermal correction to Gibbs Free Energy 0.244242 Eh
Sum of electronic and zero-point Energies -2018.602859 Eh
Sum of electronic and thermal Energies -2018.579515 Eh
Sum of electronic and thermal Enthalpies -2018.578571 Eh
Sum of electronic and thermal Free Energies -2018.659036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1820 3.5936 1.6971 4.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5482 -150.2179 -156.1150 3.3808 -3.6983 0.8880

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