GENERAL INFO

Title: 000268642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3OS
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: -1025.49173552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9624 2.0176 3.1356 6.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5669 -90.0668 -102.3315 -6.0723 -6.6272 -2.5777

JOB |

Energies

Energy Value Units
SCF Done: -1025.49174910 Eh
Zero-point correction 0.218234 Eh
Thermal correction to Energy 0.234075 Eh
Thermal correction to Enthalpy 0.235019 Eh
Thermal correction to Gibbs Free Energy 0.172678 Eh
Sum of electronic and zero-point Energies -1025.273516 Eh
Sum of electronic and thermal Energies -1025.257674 Eh
Sum of electronic and thermal Enthalpies -1025.256730 Eh
Sum of electronic and thermal Free Energies -1025.319072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2501 2.8286 -3.5299 6.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8837 -91.6194 -98.1628 8.0606 -10.7593 3.4438

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