GENERAL INFO

Title: 000075750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 17 N 3 O 6 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: -2334.02207807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5201 -4.4406 -0.5020 4.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.9196 -192.6821 -229.1556 4.1748 -32.9306 -1.9832

JOB |

Energies

Energy Value Units
SCF Done: -2334.02203653 Eh
Zero-point correction 0.360170 Eh
Thermal correction to Energy 0.392145 Eh
Thermal correction to Enthalpy 0.393089 Eh
Thermal correction to Gibbs Free Energy 0.292143 Eh
Sum of electronic and zero-point Energies -2333.661867 Eh
Sum of electronic and thermal Energies -2333.629892 Eh
Sum of electronic and thermal Enthalpies -2333.628948 Eh
Sum of electronic and thermal Free Energies -2333.729893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1964 4.4619 -0.5435 4.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.4938 -191.7935 -227.6699 9.6221 32.0968 -0.5617

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