GENERAL INFO

Title: 000130774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 4 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: -1427.83553586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9960 -5.2102 -1.7960 6.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7652 -128.6386 -165.3601 2.6551 -1.0564 2.0882

JOB |

Energies

Energy Value Units
SCF Done: -1427.83554100 Eh
Zero-point correction 0.363546 Eh
Thermal correction to Energy 0.385232 Eh
Thermal correction to Enthalpy 0.386176 Eh
Thermal correction to Gibbs Free Energy 0.312498 Eh
Sum of electronic and zero-point Energies -1427.471995 Eh
Sum of electronic and thermal Energies -1427.450309 Eh
Sum of electronic and thermal Enthalpies -1427.449365 Eh
Sum of electronic and thermal Free Energies -1427.523043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0410 2.5366 1.8446 6.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6567 -148.5901 -165.4374 -1.7370 1.6317 -1.0632

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