GENERAL INFO

Title: 000078795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 8 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: -1772.05234627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8320 2.9080 4.1196 6.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6535 -188.4104 -150.0594 13.2303 -1.0588 11.0622

JOB |

Energies

Energy Value Units
SCF Done: -1772.05231951 Eh
Zero-point correction 0.229040 Eh
Thermal correction to Energy 0.249198 Eh
Thermal correction to Enthalpy 0.250143 Eh
Thermal correction to Gibbs Free Energy 0.176200 Eh
Sum of electronic and zero-point Energies -1771.823280 Eh
Sum of electronic and thermal Energies -1771.803121 Eh
Sum of electronic and thermal Enthalpies -1771.802177 Eh
Sum of electronic and thermal Free Energies -1771.876119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9965 2.6270 -2.4305 6.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1690 -142.2415 -165.5459 -4.0594 -28.2394 0.6686

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