GENERAL INFO

Title: 000044553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1 O 1 S 2
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: -1699.43535514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9131 -1.7458 1.0771 3.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3243 -147.8358 -158.2813 -12.4723 -9.5460 13.2854

JOB |

Energies

Energy Value Units
SCF Done: -1699.43535688 Eh
Zero-point correction 0.356247 Eh
Thermal correction to Energy 0.380401 Eh
Thermal correction to Enthalpy 0.381345 Eh
Thermal correction to Gibbs Free Energy 0.299313 Eh
Sum of electronic and zero-point Energies -1699.079110 Eh
Sum of electronic and thermal Energies -1699.054956 Eh
Sum of electronic and thermal Enthalpies -1699.054012 Eh
Sum of electronic and thermal Free Energies -1699.136044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3934 1.4020 -2.2363 3.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3043 -142.8015 -163.2043 11.8016 11.5523 3.7632

Report data Creative Commons License
This HTML file Creative Commons License