GENERAL INFO

Title: 000273715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24O6S
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: -1852.64411685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1576 -0.3601 2.3465 2.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7873 -204.2166 -185.6254 -4.5234 -9.5389 -8.5578

JOB |

Energies

Energy Value Units
SCF Done: -1852.64420980 Eh
Zero-point correction 0.440213 Eh
Thermal correction to Energy 0.469684 Eh
Thermal correction to Enthalpy 0.470628 Eh
Thermal correction to Gibbs Free Energy 0.373424 Eh
Sum of electronic and zero-point Energies -1852.203997 Eh
Sum of electronic and thermal Energies -1852.174526 Eh
Sum of electronic and thermal Enthalpies -1852.173582 Eh
Sum of electronic and thermal Free Energies -1852.270785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0958 1.7409 1.6200 2.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5254 -186.9271 -201.2699 5.6366 7.1544 12.9367

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