GENERAL INFO

Title: 000132445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 7 O 3 S 2
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: -2253.85609654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8041 0.1270 -7.0254 12.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4488 -185.2643 -223.4682 -1.4574 -29.6888 1.2034

JOB |

Energies

Energy Value Units
SCF Done: -2253.85599931 Eh
Zero-point correction 0.407080 Eh
Thermal correction to Energy 0.438108 Eh
Thermal correction to Enthalpy 0.439052 Eh
Thermal correction to Gibbs Free Energy 0.340616 Eh
Sum of electronic and zero-point Energies -2253.448919 Eh
Sum of electronic and thermal Energies -2253.417891 Eh
Sum of electronic and thermal Enthalpies -2253.416947 Eh
Sum of electronic and thermal Free Energies -2253.515383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2248 0.9264 -8.7733 12.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4618 -184.9976 -215.6256 -5.7296 26.4765 0.5083

Report data Creative Commons License
This HTML file Creative Commons License