GENERAL INFO

Title: 000149230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84250
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: -1522.69288657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9069 2.8910 6.7933 7.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7510 -145.4622 -169.0961 -1.6556 -29.3660 0.8169

JOB |

Energies

Energy Value Units
SCF Done: -1522.69292084 Eh
Zero-point correction 0.350417 Eh
Thermal correction to Energy 0.375240 Eh
Thermal correction to Enthalpy 0.376184 Eh
Thermal correction to Gibbs Free Energy 0.293409 Eh
Sum of electronic and zero-point Energies -1522.342504 Eh
Sum of electronic and thermal Energies -1522.317681 Eh
Sum of electronic and thermal Enthalpies -1522.316737 Eh
Sum of electronic and thermal Free Energies -1522.399511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3281 -3.7691 6.1374 7.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7627 -145.5230 -168.4394 0.9389 25.6527 0.4874

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