GENERAL INFO

Title: 000260878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N4O2S
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: -1463.97654591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2353 -1.0806 -0.7027 1.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5236 -159.3107 -158.7481 -1.1821 6.7713 -12.3569

JOB |

Energies

Energy Value Units
SCF Done: -1463.97645156 Eh
Zero-point correction 0.356428 Eh
Thermal correction to Energy 0.378267 Eh
Thermal correction to Enthalpy 0.379211 Eh
Thermal correction to Gibbs Free Energy 0.303961 Eh
Sum of electronic and zero-point Energies -1463.620023 Eh
Sum of electronic and thermal Energies -1463.598184 Eh
Sum of electronic and thermal Enthalpies -1463.597240 Eh
Sum of electronic and thermal Free Energies -1463.672490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5727 -1.0684 -0.4958 1.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5824 -145.4270 -155.7588 21.5816 10.0988 -6.3372

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