GENERAL INFO

Title: 000123838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 N 7 O 2 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: -1897.25249885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3637 5.4495 2.6039 9.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6453 -207.8682 -223.2327 -13.5664 38.3423 2.1775

JOB |

Energies

Energy Value Units
SCF Done: -1897.25249444 Eh
Zero-point correction 0.465952 Eh
Thermal correction to Energy 0.497024 Eh
Thermal correction to Enthalpy 0.497969 Eh
Thermal correction to Gibbs Free Energy 0.400626 Eh
Sum of electronic and zero-point Energies -1896.786543 Eh
Sum of electronic and thermal Energies -1896.755470 Eh
Sum of electronic and thermal Enthalpies -1896.754526 Eh
Sum of electronic and thermal Free Energies -1896.851868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3976 -5.3377 2.7356 9.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4540 -209.3200 -222.5373 -15.6178 -36.8986 -2.5437

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