GENERAL INFO

Title: 000291412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O2S
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: -1393.65166334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4164 4.3857 -2.8927 5.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0621 -146.9726 -151.2951 20.0187 -14.4247 7.3752

JOB |

Energies

Energy Value Units
SCF Done: -1393.65154645 Eh
Zero-point correction 0.369268 Eh
Thermal correction to Energy 0.390833 Eh
Thermal correction to Enthalpy 0.391777 Eh
Thermal correction to Gibbs Free Energy 0.315549 Eh
Sum of electronic and zero-point Energies -1393.282278 Eh
Sum of electronic and thermal Energies -1393.260714 Eh
Sum of electronic and thermal Enthalpies -1393.259769 Eh
Sum of electronic and thermal Free Energies -1393.335998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7156 4.4430 -2.7432 5.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4034 -148.4968 -151.6360 19.0535 -12.3883 8.3907

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