GENERAL INFO

Title: 000005637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2695
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: -1818.60363721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0121 5.2323 -0.1005 5.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7781 -166.9543 -173.6779 0.8260 32.9093 -0.0263

JOB |

Energies

Energy Value Units
SCF Done: -1818.60364317 Eh
Zero-point correction 0.309575 Eh
Thermal correction to Energy 0.335302 Eh
Thermal correction to Enthalpy 0.336246 Eh
Thermal correction to Gibbs Free Energy 0.251334 Eh
Sum of electronic and zero-point Energies -1818.294069 Eh
Sum of electronic and thermal Energies -1818.268341 Eh
Sum of electronic and thermal Enthalpies -1818.267397 Eh
Sum of electronic and thermal Free Energies -1818.352309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 5.2333 -0.0145 5.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8609 -168.9661 -173.5928 0.0941 33.0023 -0.0438

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