GENERAL INFO

Title: 000273252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3OS2
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: -1578.07723727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2898 -0.7106 -0.5902 4.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0755 -120.3465 -128.2022 -14.9842 -5.2852 -0.6863

JOB |

Energies

Energy Value Units
SCF Done: -1578.07722047 Eh
Zero-point correction 0.286949 Eh
Thermal correction to Energy 0.306909 Eh
Thermal correction to Enthalpy 0.307853 Eh
Thermal correction to Gibbs Free Energy 0.234172 Eh
Sum of electronic and zero-point Energies -1577.790272 Eh
Sum of electronic and thermal Energies -1577.770311 Eh
Sum of electronic and thermal Enthalpies -1577.769367 Eh
Sum of electronic and thermal Free Energies -1577.843048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2211 -2.9775 -0.0838 4.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0030 -142.6270 -127.3538 -17.3118 -0.4348 -0.3913

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