GENERAL INFO

Title: 000265955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H28O3S2
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: -2027.55037033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3804 -1.0242 1.5761 2.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7430 -195.6738 -193.6885 -8.7316 5.0385 -0.5131

JOB |

Energies

Energy Value Units
SCF Done: -2027.55026964 Eh
Zero-point correction 0.474604 Eh
Thermal correction to Energy 0.502244 Eh
Thermal correction to Enthalpy 0.503188 Eh
Thermal correction to Gibbs Free Energy 0.414795 Eh
Sum of electronic and zero-point Energies -2027.075666 Eh
Sum of electronic and thermal Energies -2027.048026 Eh
Sum of electronic and thermal Enthalpies -2027.047082 Eh
Sum of electronic and thermal Free Energies -2027.135474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5505 -0.9068 -1.4878 2.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5405 -195.2877 -192.4308 8.4875 6.3302 1.3700

Report data Creative Commons License
This HTML file Creative Commons License