GENERAL INFO

Title: 000173434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 14 N 2 O 7 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: -1916.80407764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5062 -4.3639 -3.8164 5.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0142 -142.5706 -207.5489 14.8348 14.1539 11.0222

JOB |

Energies

Energy Value Units
SCF Done: -1916.80409695 Eh
Zero-point correction 0.318779 Eh
Thermal correction to Energy 0.348358 Eh
Thermal correction to Enthalpy 0.349303 Eh
Thermal correction to Gibbs Free Energy 0.255236 Eh
Sum of electronic and zero-point Energies -1916.485317 Eh
Sum of electronic and thermal Energies -1916.455738 Eh
Sum of electronic and thermal Enthalpies -1916.454794 Eh
Sum of electronic and thermal Free Energies -1916.548861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7158 4.5047 -3.6134 5.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7585 -147.0293 -205.4995 23.8342 -12.9004 -7.5362

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