GENERAL INFO

Title: 000256714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3OS
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: -1062.36951356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9713 -5.6951 0.8299 6.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9694 -86.3466 -104.2724 -9.9723 3.8873 0.2890

JOB |

Energies

Energy Value Units
SCF Done: -1062.36950496 Eh
Zero-point correction 0.200681 Eh
Thermal correction to Energy 0.216381 Eh
Thermal correction to Enthalpy 0.217325 Eh
Thermal correction to Gibbs Free Energy 0.153912 Eh
Sum of electronic and zero-point Energies -1062.168824 Eh
Sum of electronic and thermal Energies -1062.153124 Eh
Sum of electronic and thermal Enthalpies -1062.152180 Eh
Sum of electronic and thermal Free Energies -1062.215593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6588 -5.7858 0.8832 6.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5418 -86.9356 -104.0534 -11.4432 4.3881 -0.0967

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