GENERAL INFO

Title: 000186943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 21 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1491.74585451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1959 -5.4691 -4.6774 7.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4960 -172.9778 -174.4235 12.7372 2.4050 -8.7191

JOB |

Energies

Energy Value Units
SCF Done: -1491.74579933 Eh
Zero-point correction 0.386915 Eh
Thermal correction to Energy 0.411009 Eh
Thermal correction to Enthalpy 0.411953 Eh
Thermal correction to Gibbs Free Energy 0.329577 Eh
Sum of electronic and zero-point Energies -1491.358884 Eh
Sum of electronic and thermal Energies -1491.334790 Eh
Sum of electronic and thermal Enthalpies -1491.333846 Eh
Sum of electronic and thermal Free Energies -1491.416223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2562 6.7209 2.5433 7.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4219 -176.5525 -168.0843 -12.1274 2.0917 -5.8515

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