GENERAL INFO

Title: 000054906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 6 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: -1818.55552377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8356 -3.0973 -0.5215 4.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7760 -164.9711 -164.7861 21.8232 -11.7875 -1.4355

JOB |

Energies

Energy Value Units
SCF Done: -1818.55550295 Eh
Zero-point correction 0.310234 Eh
Thermal correction to Energy 0.333807 Eh
Thermal correction to Enthalpy 0.334751 Eh
Thermal correction to Gibbs Free Energy 0.251905 Eh
Sum of electronic and zero-point Energies -1818.245269 Eh
Sum of electronic and thermal Energies -1818.221696 Eh
Sum of electronic and thermal Enthalpies -1818.220752 Eh
Sum of electronic and thermal Free Energies -1818.303598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0855 2.6818 -0.8390 4.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0751 -161.9880 -165.2887 23.2258 9.2150 1.6437

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