GENERAL INFO

Title: 000187727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 3 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: -1375.42100568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4447 3.6148 -3.4401 5.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4429 -159.7615 -146.5186 -14.3214 5.2004 -8.0312

JOB |

Energies

Energy Value Units
SCF Done: -1375.42102729 Eh
Zero-point correction 0.348365 Eh
Thermal correction to Energy 0.371710 Eh
Thermal correction to Enthalpy 0.372655 Eh
Thermal correction to Gibbs Free Energy 0.293336 Eh
Sum of electronic and zero-point Energies -1375.072662 Eh
Sum of electronic and thermal Energies -1375.049317 Eh
Sum of electronic and thermal Enthalpies -1375.048373 Eh
Sum of electronic and thermal Free Energies -1375.127692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1017 -4.0121 2.9993 5.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1114 -155.8365 -146.9505 14.9857 -4.3894 -11.5482

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