GENERAL INFO

Title: 000026547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 2 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: -1339.72898483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2234 -1.0630 1.9524 2.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3377 -140.9706 -150.4500 -0.8025 -15.1277 -0.0192

JOB |

Energies

Energy Value Units
SCF Done: -1339.72897542 Eh
Zero-point correction 0.375073 Eh
Thermal correction to Energy 0.398929 Eh
Thermal correction to Enthalpy 0.399873 Eh
Thermal correction to Gibbs Free Energy 0.316245 Eh
Sum of electronic and zero-point Energies -1339.353903 Eh
Sum of electronic and thermal Energies -1339.330047 Eh
Sum of electronic and thermal Enthalpies -1339.329102 Eh
Sum of electronic and thermal Free Energies -1339.412731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4133 1.0013 -1.8542 2.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4049 -140.1873 -150.2111 -3.3946 15.4909 -1.8961

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