GENERAL INFO

Title: 000184533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1102.82689747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7458 6.3704 0.3731 6.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4469 -105.2349 -112.9117 -8.3736 -2.1925 -2.7785

JOB |

Energies

Energy Value Units
SCF Done: -1102.82690680 Eh
Zero-point correction 0.252839 Eh
Thermal correction to Energy 0.270317 Eh
Thermal correction to Enthalpy 0.271261 Eh
Thermal correction to Gibbs Free Energy 0.204910 Eh
Sum of electronic and zero-point Energies -1102.574068 Eh
Sum of electronic and thermal Energies -1102.556590 Eh
Sum of electronic and thermal Enthalpies -1102.555646 Eh
Sum of electronic and thermal Free Energies -1102.621997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5133 5.8274 2.7422 6.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6809 -104.5963 -114.7544 -5.7682 -4.9460 -0.4715

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