GENERAL INFO

Title: 000066856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 O 2 S 1
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: -1391.29358712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0764 5.4645 -1.3048 9.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9959 -136.2319 -148.1696 -30.3691 12.4037 -5.3030

JOB |

Energies

Energy Value Units
SCF Done: -1391.29356700 Eh
Zero-point correction 0.322895 Eh
Thermal correction to Energy 0.345684 Eh
Thermal correction to Enthalpy 0.346628 Eh
Thermal correction to Gibbs Free Energy 0.266569 Eh
Sum of electronic and zero-point Energies -1390.970672 Eh
Sum of electronic and thermal Energies -1390.947883 Eh
Sum of electronic and thermal Enthalpies -1390.946939 Eh
Sum of electronic and thermal Free Energies -1391.026998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4233 6.2446 1.1753 9.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6981 -142.1088 -148.1735 30.6945 11.9436 4.1470

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