GENERAL INFO

Title: 000200210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 4 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: -1712.84687812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7861 -3.5328 -0.7096 3.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7079 -144.1382 -154.0302 -19.2734 17.7265 -1.9516

JOB |

Energies

Energy Value Units
SCF Done: -1712.84683805 Eh
Zero-point correction 0.367068 Eh
Thermal correction to Energy 0.392288 Eh
Thermal correction to Enthalpy 0.393232 Eh
Thermal correction to Gibbs Free Energy 0.306930 Eh
Sum of electronic and zero-point Energies -1712.479770 Eh
Sum of electronic and thermal Energies -1712.454550 Eh
Sum of electronic and thermal Enthalpies -1712.453606 Eh
Sum of electronic and thermal Free Energies -1712.539908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1180 -3.3710 0.9932 3.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6209 -126.2509 -159.3622 17.0667 12.0280 4.8679

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