GENERAL INFO

Title: 000039629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 1 O 3 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: -1372.04361579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7045 -1.6045 2.5575 3.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6942 -138.2776 -141.9349 6.2817 -4.5742 5.1733

JOB |

Energies

Energy Value Units
SCF Done: -1372.04358525 Eh
Zero-point correction 0.287926 Eh
Thermal correction to Energy 0.306218 Eh
Thermal correction to Enthalpy 0.307163 Eh
Thermal correction to Gibbs Free Energy 0.240708 Eh
Sum of electronic and zero-point Energies -1371.755659 Eh
Sum of electronic and thermal Energies -1371.737367 Eh
Sum of electronic and thermal Enthalpies -1371.736423 Eh
Sum of electronic and thermal Free Energies -1371.802877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3693 -1.7134 2.5574 3.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1865 -127.1629 -141.1011 10.7806 -6.6509 1.2542

Report data Creative Commons License
This HTML file Creative Commons License