GENERAL INFO

Title: 000257765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N6O2S
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: -1570.70536721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0607 -1.5031 3.2985 7.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9339 -133.4109 -172.5159 19.2916 17.8122 -6.5760

JOB |

Energies

Energy Value Units
SCF Done: -1570.70532716 Eh
Zero-point correction 0.313435 Eh
Thermal correction to Energy 0.337158 Eh
Thermal correction to Enthalpy 0.338102 Eh
Thermal correction to Gibbs Free Energy 0.257189 Eh
Sum of electronic and zero-point Energies -1570.391892 Eh
Sum of electronic and thermal Energies -1570.368169 Eh
Sum of electronic and thermal Enthalpies -1570.367225 Eh
Sum of electronic and thermal Free Energies -1570.448139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3039 1.7397 2.5732 7.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8844 -133.6269 -170.4193 18.7610 -19.0794 -0.3328

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