GENERAL INFO

Title: 000081286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 N 3 O 9 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: -2483.44947825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8924 0.2895 -4.5212 4.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7611 -235.2995 -225.3648 39.4027 -17.5508 -4.2180

JOB |

Energies

Energy Value Units
SCF Done: -2483.44946408 Eh
Zero-point correction 0.361986 Eh
Thermal correction to Energy 0.395933 Eh
Thermal correction to Enthalpy 0.396877 Eh
Thermal correction to Gibbs Free Energy 0.294450 Eh
Sum of electronic and zero-point Energies -2483.087478 Eh
Sum of electronic and thermal Energies -2483.053531 Eh
Sum of electronic and thermal Enthalpies -2483.052587 Eh
Sum of electronic and thermal Free Energies -2483.155014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8414 -0.5304 4.5200 4.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9263 -226.9620 -225.6192 -43.9435 16.6566 -6.2465

Report data Creative Commons License
This HTML file Creative Commons License