GENERAL INFO

Title: 000261315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O2S
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: -1392.61600577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7826 3.6813 0.7680 3.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6756 -156.1578 -143.9935 16.3313 -6.0599 -7.9143

JOB |

Energies

Energy Value Units
SCF Done: -1392.61600320 Eh
Zero-point correction 0.350938 Eh
Thermal correction to Energy 0.371863 Eh
Thermal correction to Enthalpy 0.372808 Eh
Thermal correction to Gibbs Free Energy 0.298672 Eh
Sum of electronic and zero-point Energies -1392.265065 Eh
Sum of electronic and thermal Energies -1392.244140 Eh
Sum of electronic and thermal Enthalpies -1392.243196 Eh
Sum of electronic and thermal Free Energies -1392.317331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8339 -2.9701 2.2883 3.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2704 -146.2140 -152.3169 17.1466 -1.6302 9.3100

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