GENERAL INFO

Title: 000010610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -1468.95537588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2589 -0.9481 -0.2374 4.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1131 -153.3887 -149.0679 -3.6951 -9.1137 1.9105

JOB |

Energies

Energy Value Units
SCF Done: -1468.95533023 Eh
Zero-point correction 0.374570 Eh
Thermal correction to Energy 0.398786 Eh
Thermal correction to Enthalpy 0.399730 Eh
Thermal correction to Gibbs Free Energy 0.318511 Eh
Sum of electronic and zero-point Energies -1468.580760 Eh
Sum of electronic and thermal Energies -1468.556544 Eh
Sum of electronic and thermal Enthalpies -1468.555600 Eh
Sum of electronic and thermal Free Energies -1468.636819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2390 -1.0459 0.1689 4.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7258 -152.7468 -150.1361 4.8988 -7.7210 -2.3379

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