GENERAL INFO

Title: 000080400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 11 N 3 O 4 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: -1858.49588021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4943 1.6441 0.0010 5.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6642 -181.4124 -209.4965 27.5315 0.0011 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1858.49584148 Eh
Zero-point correction 0.303058 Eh
Thermal correction to Energy 0.328042 Eh
Thermal correction to Enthalpy 0.328986 Eh
Thermal correction to Gibbs Free Energy 0.248173 Eh
Sum of electronic and zero-point Energies -1858.192783 Eh
Sum of electronic and thermal Energies -1858.167800 Eh
Sum of electronic and thermal Enthalpies -1858.166855 Eh
Sum of electronic and thermal Free Energies -1858.247669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5802 -1.3242 -0.0010 5.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5691 -177.7639 -209.4964 -27.0699 0.0004 -0.0018

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