GENERAL INFO

Title: 000291520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H24N2O4S2
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: -2247.43405358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9205 1.1821 -3.9706 4.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5477 -213.2951 -231.4360 -38.2670 1.7639 -1.9256

JOB |

Energies

Energy Value Units
SCF Done: -2247.43404336 Eh
Zero-point correction 0.442031 Eh
Thermal correction to Energy 0.475671 Eh
Thermal correction to Enthalpy 0.476615 Eh
Thermal correction to Gibbs Free Energy 0.371318 Eh
Sum of electronic and zero-point Energies -2246.992012 Eh
Sum of electronic and thermal Energies -2246.958373 Eh
Sum of electronic and thermal Enthalpies -2246.957428 Eh
Sum of electronic and thermal Free Energies -2247.062725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9000 -1.3253 -3.9353 4.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4920 -213.9761 -231.4687 -37.4800 -0.3636 1.5255

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