GENERAL INFO

Title: 000152604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98651
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: -1522.70444265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6124 -0.8772 -2.9799 3.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9396 -145.1387 -167.7200 -28.3195 -9.9676 -7.2123

JOB |

Energies

Energy Value Units
SCF Done: -1522.70444719 Eh
Zero-point correction 0.352808 Eh
Thermal correction to Energy 0.377215 Eh
Thermal correction to Enthalpy 0.378160 Eh
Thermal correction to Gibbs Free Energy 0.295112 Eh
Sum of electronic and zero-point Energies -1522.351639 Eh
Sum of electronic and thermal Energies -1522.327232 Eh
Sum of electronic and thermal Enthalpies -1522.326288 Eh
Sum of electronic and thermal Free Energies -1522.409335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5121 0.3294 -3.1390 3.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8936 -150.6565 -170.4344 -31.3567 15.0439 3.9124

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