GENERAL INFO

Title: 000104946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 25 N 1 O 4 S 1
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: -1795.66466382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6875 -2.7307 -3.1755 7.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6313 -171.8803 -201.4098 12.4710 -6.5370 -17.2524

JOB |

Energies

Energy Value Units
SCF Done: -1795.66468028 Eh
Zero-point correction 0.453704 Eh
Thermal correction to Energy 0.483799 Eh
Thermal correction to Enthalpy 0.484744 Eh
Thermal correction to Gibbs Free Energy 0.387333 Eh
Sum of electronic and zero-point Energies -1795.210976 Eh
Sum of electronic and thermal Energies -1795.180881 Eh
Sum of electronic and thermal Enthalpies -1795.179937 Eh
Sum of electronic and thermal Free Energies -1795.277347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3005 1.3236 -2.9043 7.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1141 -190.4446 -193.8014 12.0799 16.7038 16.5622

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