GENERAL INFO

Title: 000072579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 N 2 O 5 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: -1807.08080106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2111 4.6791 3.9776 6.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0463 -176.1858 -203.7395 -49.4105 -13.4441 -0.8735

JOB |

Energies

Energy Value Units
SCF Done: -1807.08081134 Eh
Zero-point correction 0.366309 Eh
Thermal correction to Energy 0.393055 Eh
Thermal correction to Enthalpy 0.393999 Eh
Thermal correction to Gibbs Free Energy 0.309487 Eh
Sum of electronic and zero-point Energies -1806.714502 Eh
Sum of electronic and thermal Energies -1806.687756 Eh
Sum of electronic and thermal Enthalpies -1806.686812 Eh
Sum of electronic and thermal Free Energies -1806.771324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1731 -4.8999 -3.7047 6.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5981 -172.4978 -204.1860 48.0179 9.6445 -3.3153

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