GENERAL INFO

Title: 000246298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N12S
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: -1750.08630389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0160 -4.3656 0.0046 4.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5222 -178.3044 -166.1084 0.1080 -16.4316 -0.0172

JOB |

Energies

Energy Value Units
SCF Done: -1750.08630062 Eh
Zero-point correction 0.368669 Eh
Thermal correction to Energy 0.396169 Eh
Thermal correction to Enthalpy 0.397113 Eh
Thermal correction to Gibbs Free Energy 0.306823 Eh
Sum of electronic and zero-point Energies -1749.717632 Eh
Sum of electronic and thermal Energies -1749.690132 Eh
Sum of electronic and thermal Enthalpies -1749.689187 Eh
Sum of electronic and thermal Free Energies -1749.779478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0170 -4.3655 0.0004 4.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3526 -177.7631 -165.2759 -0.1190 -17.1186 0.0323

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