GENERAL INFO

Title: 000190718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 1 S 1
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: -1063.57364379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5175 6.2172 0.5077 6.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4344 -100.9957 -105.9933 -6.8406 -3.3661 -1.1233

JOB |

Energies

Energy Value Units
SCF Done: -1063.57365397 Eh
Zero-point correction 0.225041 Eh
Thermal correction to Energy 0.240782 Eh
Thermal correction to Enthalpy 0.241726 Eh
Thermal correction to Gibbs Free Energy 0.180102 Eh
Sum of electronic and zero-point Energies -1063.348613 Eh
Sum of electronic and thermal Energies -1063.332872 Eh
Sum of electronic and thermal Enthalpies -1063.331928 Eh
Sum of electronic and thermal Free Energies -1063.393551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1487 5.7108 -2.5583 6.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8889 -100.2501 -106.7785 3.3175 -5.5991 0.1686

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