GENERAL INFO

Title: 000072651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 1 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: -1336.19528070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6878 8.0066 1.5024 8.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1461 -144.9953 -145.1399 4.3796 -1.9930 1.1520

JOB |

Energies

Energy Value Units
SCF Done: -1336.19527875 Eh
Zero-point correction 0.310619 Eh
Thermal correction to Energy 0.330051 Eh
Thermal correction to Enthalpy 0.330995 Eh
Thermal correction to Gibbs Free Energy 0.264131 Eh
Sum of electronic and zero-point Energies -1335.884660 Eh
Sum of electronic and thermal Energies -1335.865228 Eh
Sum of electronic and thermal Enthalpies -1335.864283 Eh
Sum of electronic and thermal Free Energies -1335.931148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4484 -7.9226 0.6689 8.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9471 -141.6024 -145.2468 5.1170 3.0798 -0.8747

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