GENERAL INFO

Title: 000078627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 19 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: -2674.95302150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9624 -4.9991 0.4970 5.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2979 -265.8777 -267.3391 -19.0851 1.9827 1.7407

JOB |

Energies

Energy Value Units
SCF Done: -2674.95293706 Eh
Zero-point correction 0.415659 Eh
Thermal correction to Energy 0.451059 Eh
Thermal correction to Enthalpy 0.452003 Eh
Thermal correction to Gibbs Free Energy 0.348041 Eh
Sum of electronic and zero-point Energies -2674.537278 Eh
Sum of electronic and thermal Energies -2674.501878 Eh
Sum of electronic and thermal Enthalpies -2674.500934 Eh
Sum of electronic and thermal Free Energies -2674.604896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2639 -4.8916 0.1971 5.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6732 -266.2451 -266.8437 16.2379 -0.0425 -1.5279

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