GENERAL INFO

Title: 000148941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1522.69269500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9831 -0.8750 -7.7850 8.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9040 -146.5801 -166.5465 -6.9457 33.7436 2.5507

JOB |

Energies

Energy Value Units
SCF Done: -1522.69266485 Eh
Zero-point correction 0.350422 Eh
Thermal correction to Energy 0.375270 Eh
Thermal correction to Enthalpy 0.376214 Eh
Thermal correction to Gibbs Free Energy 0.292717 Eh
Sum of electronic and zero-point Energies -1522.342243 Eh
Sum of electronic and thermal Energies -1522.317395 Eh
Sum of electronic and thermal Enthalpies -1522.316451 Eh
Sum of electronic and thermal Free Energies -1522.399948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2306 -1.5238 7.5507 8.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0015 -147.3862 -166.0339 9.4314 29.9512 -3.3359

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