GENERAL INFO

Title: 000244103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3OS2
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: -1538.84160655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1036 2.8092 2.7590 6.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9724 -110.1353 -130.1479 -2.3922 -4.5048 5.4181

JOB |

Energies

Energy Value Units
SCF Done: -1538.84157141 Eh
Zero-point correction 0.259018 Eh
Thermal correction to Energy 0.278787 Eh
Thermal correction to Enthalpy 0.279731 Eh
Thermal correction to Gibbs Free Energy 0.208751 Eh
Sum of electronic and zero-point Energies -1538.582554 Eh
Sum of electronic and thermal Energies -1538.562784 Eh
Sum of electronic and thermal Enthalpies -1538.561840 Eh
Sum of electronic and thermal Free Energies -1538.632821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2664 0.2175 1.4950 6.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6921 -111.7669 -129.8504 6.5114 -1.7185 4.3427

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