GENERAL INFO

Title: 000291560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181798
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: -1393.65147475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0541 -5.7329 0.2795 5.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3658 -138.5316 -150.1926 1.3500 3.3884 6.0241

JOB |

Energies

Energy Value Units
SCF Done: -1393.65144678 Eh
Zero-point correction 0.366631 Eh
Thermal correction to Energy 0.391305 Eh
Thermal correction to Enthalpy 0.392249 Eh
Thermal correction to Gibbs Free Energy 0.308841 Eh
Sum of electronic and zero-point Energies -1393.284816 Eh
Sum of electronic and thermal Energies -1393.260142 Eh
Sum of electronic and thermal Enthalpies -1393.259198 Eh
Sum of electronic and thermal Free Energies -1393.342606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1091 5.7092 -0.5827 5.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2449 -138.1758 -151.0905 -2.5822 -1.5242 5.6996

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