GENERAL INFO

Title: 000275935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H23NO4S2
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: -2192.19582974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8281 5.4454 0.0714 6.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0871 -209.1071 -197.6392 18.3570 5.1537 1.3722

JOB |

Energies

Energy Value Units
SCF Done: -2192.19573053 Eh
Zero-point correction 0.425170 Eh
Thermal correction to Energy 0.457552 Eh
Thermal correction to Enthalpy 0.458496 Eh
Thermal correction to Gibbs Free Energy 0.357306 Eh
Sum of electronic and zero-point Energies -2191.770560 Eh
Sum of electronic and thermal Energies -2191.738179 Eh
Sum of electronic and thermal Enthalpies -2191.737234 Eh
Sum of electronic and thermal Free Energies -2191.838424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3816 4.4282 -2.5743 6.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1021 -200.4514 -200.3035 18.8330 -4.7462 3.2144

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