GENERAL INFO

Title: 000103725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 N 2 O 3 S 3
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: -2418.16454336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9019 -15.7284 -3.3812 16.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4280 -249.9329 -198.8656 -14.4965 1.2297 2.2883

JOB |

Energies

Energy Value Units
SCF Done: -2418.16453945 Eh
Zero-point correction 0.421033 Eh
Thermal correction to Energy 0.451465 Eh
Thermal correction to Enthalpy 0.452409 Eh
Thermal correction to Gibbs Free Energy 0.358332 Eh
Sum of electronic and zero-point Energies -2417.743506 Eh
Sum of electronic and thermal Energies -2417.713075 Eh
Sum of electronic and thermal Enthalpies -2417.712131 Eh
Sum of electronic and thermal Free Energies -2417.806207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7641 -15.7507 2.9077 16.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3346 -245.9271 -198.3033 20.3573 2.4871 -5.7820

Report data Creative Commons License
This HTML file Creative Commons License