GENERAL INFO

Title: 000089911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 N 1 O 3 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: -1644.25656104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3354 -6.8769 -1.3591 7.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4070 -185.6503 -186.5377 -29.7873 -19.3639 -11.5863

JOB |

Energies

Energy Value Units
SCF Done: -1644.25661327 Eh
Zero-point correction 0.436563 Eh
Thermal correction to Energy 0.464299 Eh
Thermal correction to Enthalpy 0.465243 Eh
Thermal correction to Gibbs Free Energy 0.375680 Eh
Sum of electronic and zero-point Energies -1643.820050 Eh
Sum of electronic and thermal Energies -1643.792315 Eh
Sum of electronic and thermal Enthalpies -1643.791370 Eh
Sum of electronic and thermal Free Energies -1643.880934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9203 7.1621 0.6632 7.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3420 -189.7627 -182.9312 28.7275 17.1427 -10.7678

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