GENERAL INFO

Title: 000292262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O2S
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: -1359.35341317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1002 2.4639 1.5745 2.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8662 -140.1173 -140.6054 4.5834 3.8783 10.4481

JOB |

Energies

Energy Value Units
SCF Done: -1359.35337275 Eh
Zero-point correction 0.348772 Eh
Thermal correction to Energy 0.371326 Eh
Thermal correction to Enthalpy 0.372270 Eh
Thermal correction to Gibbs Free Energy 0.293060 Eh
Sum of electronic and zero-point Energies -1359.004600 Eh
Sum of electronic and thermal Energies -1358.982047 Eh
Sum of electronic and thermal Enthalpies -1358.981103 Eh
Sum of electronic and thermal Free Energies -1359.060313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2032 2.6263 -1.2741 2.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5423 -138.1130 -143.1393 -4.4046 3.9311 -9.8049

Report data Creative Commons License
This HTML file Creative Commons License