GENERAL INFO

Title: 000211240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126419
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: -1024.30258185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0685 -0.7502 0.0300 0.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2727 -103.4375 -92.8799 -2.9504 0.1849 -0.2350

JOB |

Energies

Energy Value Units
SCF Done: -1024.30258267 Eh
Zero-point correction 0.198304 Eh
Thermal correction to Energy 0.210661 Eh
Thermal correction to Enthalpy 0.211605 Eh
Thermal correction to Gibbs Free Energy 0.159637 Eh
Sum of electronic and zero-point Energies -1024.104278 Eh
Sum of electronic and thermal Energies -1024.091922 Eh
Sum of electronic and thermal Enthalpies -1024.090978 Eh
Sum of electronic and thermal Free Energies -1024.142945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0524 0.7509 0.0428 0.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1579 -103.2623 -92.8755 -2.3380 -0.1381 0.0618

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