GENERAL INFO

Title: 000064000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 5 O 2 S 2
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: -2031.37410079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5383 1.0521 -1.6381 2.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6772 -196.4164 -185.4769 1.9414 8.4877 -0.8690

JOB |

Energies

Energy Value Units
SCF Done: -2031.37402110 Eh
Zero-point correction 0.385836 Eh
Thermal correction to Energy 0.414003 Eh
Thermal correction to Enthalpy 0.414947 Eh
Thermal correction to Gibbs Free Energy 0.324711 Eh
Sum of electronic and zero-point Energies -2030.988185 Eh
Sum of electronic and thermal Energies -2030.960018 Eh
Sum of electronic and thermal Enthalpies -2030.959074 Eh
Sum of electronic and thermal Free Energies -2031.049311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4697 1.0908 -1.6337 2.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6894 -196.0401 -185.8645 -1.8139 7.2638 -1.8134

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