GENERAL INFO

Title: 000272925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N4S2
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: -1710.48225309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 1.1418 0.2209 1.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0531 -144.5842 -147.4499 0.0284 0.1262 -2.5741

JOB |

Energies

Energy Value Units
SCF Done: -1710.48218328 Eh
Zero-point correction 0.323222 Eh
Thermal correction to Energy 0.345219 Eh
Thermal correction to Enthalpy 0.346163 Eh
Thermal correction to Gibbs Free Energy 0.268153 Eh
Sum of electronic and zero-point Energies -1710.158961 Eh
Sum of electronic and thermal Energies -1710.136964 Eh
Sum of electronic and thermal Enthalpies -1710.136020 Eh
Sum of electronic and thermal Free Energies -1710.214030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 1.0303 0.5392 1.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0485 -143.3030 -148.5172 -0.0028 0.0168 -1.2274

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