GENERAL INFO

Title: 000281430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N4O4S
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: -1614.06094509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0928 -2.4262 2.3949 4.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5610 -144.2824 -169.5242 -0.5300 -14.8706 1.4339

JOB |

Energies

Energy Value Units
SCF Done: -1614.06093168 Eh
Zero-point correction 0.352844 Eh
Thermal correction to Energy 0.380745 Eh
Thermal correction to Enthalpy 0.381689 Eh
Thermal correction to Gibbs Free Energy 0.289482 Eh
Sum of electronic and zero-point Energies -1613.708088 Eh
Sum of electronic and thermal Energies -1613.680187 Eh
Sum of electronic and thermal Enthalpies -1613.679243 Eh
Sum of electronic and thermal Free Energies -1613.771450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4395 -2.7920 -2.7274 4.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5044 -144.6805 -174.2024 -4.2310 -17.1072 -4.1685

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