GENERAL INFO

Title: 000156504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 N 5 O 6 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: -2087.46525619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8879 4.5919 -4.5119 7.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1838 -228.4569 -224.7115 -0.0648 10.1603 4.8681

JOB |

Energies

Energy Value Units
SCF Done: -2087.46525002 Eh
Zero-point correction 0.449211 Eh
Thermal correction to Energy 0.482802 Eh
Thermal correction to Enthalpy 0.483746 Eh
Thermal correction to Gibbs Free Energy 0.377794 Eh
Sum of electronic and zero-point Energies -2087.016039 Eh
Sum of electronic and thermal Energies -2086.982448 Eh
Sum of electronic and thermal Enthalpies -2086.981504 Eh
Sum of electronic and thermal Free Energies -2087.087456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9132 4.6607 -4.4241 7.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6462 -228.9455 -224.6238 0.6646 13.0501 5.3186

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