GENERAL INFO

Title: 000260092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2OS2
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: -1714.28264171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4866 -0.6070 -0.8353 9.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2152 -151.9868 -154.2329 3.7890 16.8992 -3.4205

JOB |

Energies

Energy Value Units
SCF Done: -1714.28265192 Eh
Zero-point correction 0.321253 Eh
Thermal correction to Energy 0.344047 Eh
Thermal correction to Enthalpy 0.344991 Eh
Thermal correction to Gibbs Free Energy 0.266521 Eh
Sum of electronic and zero-point Energies -1713.961399 Eh
Sum of electronic and thermal Energies -1713.938605 Eh
Sum of electronic and thermal Enthalpies -1713.937661 Eh
Sum of electronic and thermal Free Energies -1714.016131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5021 0.7164 0.5035 9.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3479 -154.4870 -150.6268 14.5079 0.8724 -2.6785

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