GENERAL INFO

Title: 000248716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O2S
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: -1391.41780674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1534 -3.5984 -1.4106 3.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1067 -120.5242 -146.6102 1.1866 -3.8936 1.2694

JOB |

Energies

Energy Value Units
SCF Done: -1391.41780611 Eh
Zero-point correction 0.325259 Eh
Thermal correction to Energy 0.347405 Eh
Thermal correction to Enthalpy 0.348349 Eh
Thermal correction to Gibbs Free Energy 0.270144 Eh
Sum of electronic and zero-point Energies -1391.092547 Eh
Sum of electronic and thermal Energies -1391.070401 Eh
Sum of electronic and thermal Enthalpies -1391.069457 Eh
Sum of electronic and thermal Free Energies -1391.147662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5727 3.5906 1.3198 3.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6072 -121.5886 -146.9631 -3.1517 3.8679 0.3370

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