GENERAL INFO

Title: 000217973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O3S
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: -1430.96775415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7064 1.6960 -1.6676 2.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0154 -150.2430 -149.8068 -4.8187 -5.9733 7.0422

JOB |

Energies

Energy Value Units
SCF Done: -1430.96761400 Eh
Zero-point correction 0.369370 Eh
Thermal correction to Energy 0.392120 Eh
Thermal correction to Enthalpy 0.393065 Eh
Thermal correction to Gibbs Free Energy 0.313656 Eh
Sum of electronic and zero-point Energies -1430.598244 Eh
Sum of electronic and thermal Energies -1430.575494 Eh
Sum of electronic and thermal Enthalpies -1430.574549 Eh
Sum of electronic and thermal Free Energies -1430.653958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5789 0.9898 1.6390 2.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3424 -149.3090 -149.1346 -6.0202 -9.7378 -2.8059

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