GENERAL INFO

Title: 000187634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111402
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: -1375.42455017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7614 1.6614 -4.4856 5.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6971 -122.7086 -146.4198 -4.9680 -11.9296 10.6001

JOB |

Energies

Energy Value Units
SCF Done: -1375.42444528 Eh
Zero-point correction 0.348007 Eh
Thermal correction to Energy 0.371045 Eh
Thermal correction to Enthalpy 0.371989 Eh
Thermal correction to Gibbs Free Energy 0.294645 Eh
Sum of electronic and zero-point Energies -1375.076438 Eh
Sum of electronic and thermal Energies -1375.053400 Eh
Sum of electronic and thermal Enthalpies -1375.052456 Eh
Sum of electronic and thermal Free Energies -1375.129801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9126 -1.8472 -5.1246 5.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3181 -138.2337 -151.5209 15.0277 4.4771 -6.5740

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