GENERAL INFO

Title: 000112813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87889
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: -1522.82565434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6360 -8.0461 0.8978 11.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8334 -171.1904 -170.7642 5.5007 0.5073 1.3614

JOB |

Energies

Energy Value Units
SCF Done: -1522.82564335 Eh
Zero-point correction 0.352632 Eh
Thermal correction to Energy 0.377090 Eh
Thermal correction to Enthalpy 0.378035 Eh
Thermal correction to Gibbs Free Energy 0.295146 Eh
Sum of electronic and zero-point Energies -1522.473011 Eh
Sum of electronic and thermal Energies -1522.448553 Eh
Sum of electronic and thermal Enthalpies -1522.447609 Eh
Sum of electronic and thermal Free Energies -1522.530497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6095 -8.0846 0.7699 11.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1880 -172.8419 -170.6437 6.6828 0.8906 1.0162

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