GENERAL INFO

Title: 000158511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 25 N 2 O 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1624.74128895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6302 2.4472 -0.1752 8.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1451 -131.1917 -181.3557 -14.0762 0.9974 -5.0422

JOB |

Energies

Energy Value Units
SCF Done: -1624.74117015 Eh
Zero-point correction 0.447928 Eh
Thermal correction to Energy 0.475733 Eh
Thermal correction to Enthalpy 0.476677 Eh
Thermal correction to Gibbs Free Energy 0.387435 Eh
Sum of electronic and zero-point Energies -1624.293242 Eh
Sum of electronic and thermal Energies -1624.265437 Eh
Sum of electronic and thermal Enthalpies -1624.264493 Eh
Sum of electronic and thermal Free Energies -1624.353735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8323 -1.7890 0.2786 8.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0884 -131.6947 -181.8369 -11.8927 -0.3076 0.0832

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