GENERAL INFO

Title: 000103769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 2 O 2 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: -1467.98518812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2775 0.8995 -0.1245 0.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5516 -121.2486 -154.1023 -2.3211 2.6093 -11.3092

JOB |

Energies

Energy Value Units
SCF Done: -1467.98520367 Eh
Zero-point correction 0.353293 Eh
Thermal correction to Energy 0.375752 Eh
Thermal correction to Enthalpy 0.376696 Eh
Thermal correction to Gibbs Free Energy 0.300074 Eh
Sum of electronic and zero-point Energies -1467.631911 Eh
Sum of electronic and thermal Energies -1467.609452 Eh
Sum of electronic and thermal Enthalpies -1467.608508 Eh
Sum of electronic and thermal Free Energies -1467.685130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9043 1.0112 0.4841 1.4404

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6756 -117.4911 -157.4919 5.1215 0.4161 -1.9979

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