GENERAL INFO

Title: 000290564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O2S
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: -1430.71475190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4463 -8.0939 -4.4771 9.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8766 -159.9746 -154.4697 -13.8225 -14.2450 -7.9434

JOB |

Energies

Energy Value Units
SCF Done: -1430.71470913 Eh
Zero-point correction 0.355573 Eh
Thermal correction to Energy 0.378492 Eh
Thermal correction to Enthalpy 0.379436 Eh
Thermal correction to Gibbs Free Energy 0.297933 Eh
Sum of electronic and zero-point Energies -1430.359137 Eh
Sum of electronic and thermal Energies -1430.336217 Eh
Sum of electronic and thermal Enthalpies -1430.335273 Eh
Sum of electronic and thermal Free Energies -1430.416776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2333 -8.3494 -0.0988 9.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0636 -179.3874 -147.2262 3.1679 -5.5405 -3.6672

Report data Creative Commons License
This HTML file Creative Commons License