GENERAL INFO

Title: 000235696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H21NO3S
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: -1679.94227692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5043 3.5520 0.6466 4.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1210 -177.0173 -179.8341 -4.3119 -4.7568 -3.2312

JOB |

Energies

Energy Value Units
SCF Done: -1679.94224837 Eh
Zero-point correction 0.397647 Eh
Thermal correction to Energy 0.424531 Eh
Thermal correction to Enthalpy 0.425475 Eh
Thermal correction to Gibbs Free Energy 0.336068 Eh
Sum of electronic and zero-point Energies -1679.544601 Eh
Sum of electronic and thermal Energies -1679.517717 Eh
Sum of electronic and thermal Enthalpies -1679.516773 Eh
Sum of electronic and thermal Free Energies -1679.606181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0384 3.8882 0.1734 4.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0003 -178.3396 -178.5308 -3.3357 -5.0413 -3.6603

Report data Creative Commons License
This HTML file Creative Commons License