GENERAL INFO

Title: 000227310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N4O2S
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: -1465.13060984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7630 -4.9378 -1.4160 5.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4434 -127.5915 -168.2825 4.2433 -9.6244 5.1409

JOB |

Energies

Energy Value Units
SCF Done: -1465.13054258 Eh
Zero-point correction 0.375329 Eh
Thermal correction to Energy 0.400614 Eh
Thermal correction to Enthalpy 0.401558 Eh
Thermal correction to Gibbs Free Energy 0.315941 Eh
Sum of electronic and zero-point Energies -1464.755213 Eh
Sum of electronic and thermal Energies -1464.729929 Eh
Sum of electronic and thermal Enthalpies -1464.728984 Eh
Sum of electronic and thermal Free Energies -1464.814602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1401 0.2122 -1.7380 5.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4082 -131.1371 -170.3123 -2.3660 -4.5920 -4.3979

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