GENERAL INFO

Title: 000109838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 N 4 O 5 S 1
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: -1956.72227130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9780 4.1590 2.0403 6.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9632 -201.5272 -223.1810 -4.6537 5.2187 -4.0738

JOB |

Energies

Energy Value Units
SCF Done: -1956.72222372 Eh
Zero-point correction 0.420578 Eh
Thermal correction to Energy 0.453632 Eh
Thermal correction to Enthalpy 0.454577 Eh
Thermal correction to Gibbs Free Energy 0.351899 Eh
Sum of electronic and zero-point Energies -1956.301646 Eh
Sum of electronic and thermal Energies -1956.268591 Eh
Sum of electronic and thermal Enthalpies -1956.267647 Eh
Sum of electronic and thermal Free Energies -1956.370324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0694 -4.4512 0.9521 6.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1995 -202.6724 -219.9622 -2.3149 -4.0952 9.0670

Report data Creative Commons License
This HTML file Creative Commons License