GENERAL INFO

Title: 000273076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H12O4S
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: -1504.91425476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4256 -0.8318 -0.1636 1.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0894 -138.3607 -157.1014 15.7255 -0.6869 5.1800

JOB |

Energies

Energy Value Units
SCF Done: -1504.91425615 Eh
Zero-point correction 0.268983 Eh
Thermal correction to Energy 0.290239 Eh
Thermal correction to Enthalpy 0.291183 Eh
Thermal correction to Gibbs Free Energy 0.215558 Eh
Sum of electronic and zero-point Energies -1504.645274 Eh
Sum of electronic and thermal Energies -1504.624018 Eh
Sum of electronic and thermal Enthalpies -1504.623073 Eh
Sum of electronic and thermal Free Energies -1504.698698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4386 0.8246 0.0051 1.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5857 -138.1486 -157.2480 -16.1762 2.6954 2.9744

Report data Creative Commons License
This HTML file Creative Commons License