GENERAL INFO

Title: 000231786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H27NO4S
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: -1720.62555723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5681 -0.2903 -3.4995 4.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7546 -167.3364 -195.1026 7.0113 14.3253 -4.0234

JOB |

Energies

Energy Value Units
SCF Done: -1720.62556230 Eh
Zero-point correction 0.456801 Eh
Thermal correction to Energy 0.488040 Eh
Thermal correction to Enthalpy 0.488984 Eh
Thermal correction to Gibbs Free Energy 0.389035 Eh
Sum of electronic and zero-point Energies -1720.168761 Eh
Sum of electronic and thermal Energies -1720.137522 Eh
Sum of electronic and thermal Enthalpies -1720.136578 Eh
Sum of electronic and thermal Free Energies -1720.236527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6542 -0.6743 -3.3800 4.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4271 -168.7865 -192.8195 8.8515 13.1540 -6.4930

Report data Creative Commons License
This HTML file Creative Commons License