GENERAL INFO

Title: 000063712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 4 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: -1233.00135675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2831 -0.2512 2.7362 2.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3774 -125.3054 -128.9342 -0.2191 8.5944 2.6786

JOB |

Energies

Energy Value Units
SCF Done: -1233.00135885 Eh
Zero-point correction 0.256954 Eh
Thermal correction to Energy 0.275384 Eh
Thermal correction to Enthalpy 0.276328 Eh
Thermal correction to Gibbs Free Energy 0.208890 Eh
Sum of electronic and zero-point Energies -1232.744404 Eh
Sum of electronic and thermal Energies -1232.725975 Eh
Sum of electronic and thermal Enthalpies -1232.725031 Eh
Sum of electronic and thermal Free Energies -1232.792469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3386 0.0712 2.7400 2.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2338 -124.7094 -130.1034 1.0899 7.0689 2.4359

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