GENERAL INFO

Title: 000166143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 19 N 3 O 6 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: -2051.68925277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8258 4.7263 -3.4238 6.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2660 -212.1018 -226.5347 4.0249 -13.6125 4.4112

JOB |

Energies

Energy Value Units
SCF Done: -2051.68923763 Eh
Zero-point correction 0.405148 Eh
Thermal correction to Energy 0.436511 Eh
Thermal correction to Enthalpy 0.437455 Eh
Thermal correction to Gibbs Free Energy 0.340018 Eh
Sum of electronic and zero-point Energies -2051.284089 Eh
Sum of electronic and thermal Energies -2051.252727 Eh
Sum of electronic and thermal Enthalpies -2051.251782 Eh
Sum of electronic and thermal Free Energies -2051.349219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8885 -4.7993 3.2664 6.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7155 -210.3663 -226.4563 -4.9317 13.4235 4.3887

Report data Creative Commons License
This HTML file Creative Commons License