GENERAL INFO

Title: 000173432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107676
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: -1916.84400004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4405 -4.0533 1.9526 5.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6616 -147.8441 -215.4009 -14.6442 -9.1226 -9.7591

JOB |

Energies

Energy Value Units
SCF Done: -1916.84402343 Eh
Zero-point correction 0.317331 Eh
Thermal correction to Energy 0.347083 Eh
Thermal correction to Enthalpy 0.348027 Eh
Thermal correction to Gibbs Free Energy 0.253050 Eh
Sum of electronic and zero-point Energies -1916.526692 Eh
Sum of electronic and thermal Energies -1916.496940 Eh
Sum of electronic and thermal Enthalpies -1916.495996 Eh
Sum of electronic and thermal Free Energies -1916.590974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0851 -3.8886 -2.5939 5.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.2159 -153.3501 -203.9133 5.3338 -5.9640 22.3801

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