GENERAL INFO

Title: 000261561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H24O7S
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: -1965.84425132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0534 0.3050 -2.3201 2.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7884 -201.2449 -212.4499 -8.7226 -5.3028 1.8065

JOB |

Energies

Energy Value Units
SCF Done: -1965.84412153 Eh
Zero-point correction 0.449366 Eh
Thermal correction to Energy 0.481673 Eh
Thermal correction to Enthalpy 0.482617 Eh
Thermal correction to Gibbs Free Energy 0.376426 Eh
Sum of electronic and zero-point Energies -1965.394756 Eh
Sum of electronic and thermal Energies -1965.362449 Eh
Sum of electronic and thermal Enthalpies -1965.361504 Eh
Sum of electronic and thermal Free Energies -1965.467695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1327 1.2399 1.9797 2.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6322 -204.3048 -208.4005 5.6775 -10.9739 -5.5330

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