GENERAL INFO

Title: 000174435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 3 O 7 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: -2295.09528204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6020 0.9851 3.2459 3.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6587 -197.7074 -218.4604 -23.3941 15.8041 13.9628

JOB |

Energies

Energy Value Units
SCF Done: -2295.09530888 Eh
Zero-point correction 0.348386 Eh
Thermal correction to Energy 0.378641 Eh
Thermal correction to Enthalpy 0.379585 Eh
Thermal correction to Gibbs Free Energy 0.286749 Eh
Sum of electronic and zero-point Energies -2294.746923 Eh
Sum of electronic and thermal Energies -2294.716668 Eh
Sum of electronic and thermal Enthalpies -2294.715724 Eh
Sum of electronic and thermal Free Energies -2294.808560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4952 -0.8767 -3.2946 3.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6609 -196.0754 -217.4468 24.6437 -14.4225 14.6981

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