GENERAL INFO

Title: 000290197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3OS
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: -1024.35876377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0249 0.4285 -0.0113 3.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0056 -106.0334 -97.0424 -4.0650 -0.1624 -0.1814

JOB |

Energies

Energy Value Units
SCF Done: -1024.35878113 Eh
Zero-point correction 0.201203 Eh
Thermal correction to Energy 0.214185 Eh
Thermal correction to Enthalpy 0.215130 Eh
Thermal correction to Gibbs Free Energy 0.162194 Eh
Sum of electronic and zero-point Energies -1024.157579 Eh
Sum of electronic and thermal Energies -1024.144596 Eh
Sum of electronic and thermal Enthalpies -1024.143652 Eh
Sum of electronic and thermal Free Energies -1024.196587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0172 -0.4801 0.0149 3.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5946 -106.2944 -97.0400 3.5914 0.1420 -0.1081

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