GENERAL INFO

Title: 000247468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N6O2S
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: -1573.27450329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7188 5.8066 -6.6874 9.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3450 -168.8715 -180.9191 23.2215 -9.3123 9.3191

JOB |

Energies

Energy Value Units
SCF Done: -1573.27444831 Eh
Zero-point correction 0.359849 Eh
Thermal correction to Energy 0.386306 Eh
Thermal correction to Enthalpy 0.387251 Eh
Thermal correction to Gibbs Free Energy 0.299363 Eh
Sum of electronic and zero-point Energies -1572.914600 Eh
Sum of electronic and thermal Energies -1572.888142 Eh
Sum of electronic and thermal Enthalpies -1572.887198 Eh
Sum of electronic and thermal Free Energies -1572.975085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4033 7.2841 4.7485 9.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8814 -176.6094 -176.2122 -20.4793 1.6944 -13.8664

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