GENERAL INFO

Title: 000275423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H26N2O4S
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: -1850.77562836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9874 -4.4080 0.0413 5.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0031 -187.7511 -199.6882 14.1612 9.7419 0.7938

JOB |

Energies

Energy Value Units
SCF Done: -1850.77546335 Eh
Zero-point correction 0.467702 Eh
Thermal correction to Energy 0.498922 Eh
Thermal correction to Enthalpy 0.499866 Eh
Thermal correction to Gibbs Free Energy 0.403801 Eh
Sum of electronic and zero-point Energies -1850.307761 Eh
Sum of electronic and thermal Energies -1850.276541 Eh
Sum of electronic and thermal Enthalpies -1850.275597 Eh
Sum of electronic and thermal Free Energies -1850.371662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7200 -4.5774 0.0502 5.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6596 -185.2875 -199.5809 12.9352 9.5895 1.3553

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