GENERAL INFO

Title: 000034580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 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: -1335.63531887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8503 -2.3652 0.5570 5.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9816 -155.6108 -140.5134 10.9153 -10.9169 4.4970

JOB |

Energies

Energy Value Units
SCF Done: -1335.63525403 Eh
Zero-point correction 0.363919 Eh
Thermal correction to Energy 0.385060 Eh
Thermal correction to Enthalpy 0.386004 Eh
Thermal correction to Gibbs Free Energy 0.313033 Eh
Sum of electronic and zero-point Energies -1335.271335 Eh
Sum of electronic and thermal Energies -1335.250194 Eh
Sum of electronic and thermal Enthalpies -1335.249250 Eh
Sum of electronic and thermal Free Energies -1335.322221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2545 -1.2724 -0.4592 5.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7974 -151.5312 -140.3440 -7.3918 -11.5108 -1.1502

Report data Creative Commons License
This HTML file Creative Commons License