GENERAL INFO

Title: 000294947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N3O4S
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: -1637.53873313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4693 0.2393 -0.8811 1.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9113 -157.9134 -160.3671 3.7602 -4.4626 -7.4436

JOB |

Energies

Energy Value Units
SCF Done: -1637.53863250 Eh
Zero-point correction 0.403021 Eh
Thermal correction to Energy 0.430682 Eh
Thermal correction to Enthalpy 0.431626 Eh
Thermal correction to Gibbs Free Energy 0.337116 Eh
Sum of electronic and zero-point Energies -1637.135611 Eh
Sum of electronic and thermal Energies -1637.107951 Eh
Sum of electronic and thermal Enthalpies -1637.107007 Eh
Sum of electronic and thermal Free Energies -1637.201516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4619 -0.4662 -0.7903 1.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5275 -154.9633 -163.7362 5.6148 3.2928 5.7743

Report data Creative Commons License
This HTML file Creative Commons License