GENERAL INFO

Title: 000163458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 N 2 O 6 S 2
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: -2321.78043498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5902 -1.8140 -2.0300 3.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9639 -215.8523 -225.7939 1.1822 34.0242 6.2316

JOB |

Energies

Energy Value Units
SCF Done: -2321.78038526 Eh
Zero-point correction 0.442152 Eh
Thermal correction to Energy 0.476194 Eh
Thermal correction to Enthalpy 0.477138 Eh
Thermal correction to Gibbs Free Energy 0.371531 Eh
Sum of electronic and zero-point Energies -2321.338234 Eh
Sum of electronic and thermal Energies -2321.304191 Eh
Sum of electronic and thermal Enthalpies -2321.303247 Eh
Sum of electronic and thermal Free Energies -2321.408854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6277 -0.5001 2.6534 3.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0271 -227.1426 -219.9716 13.3369 28.8299 -13.3665

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