GENERAL INFO

Title: 000005327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 4 O 2 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: -1231.89848238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6997 -7.6145 -3.7329 8.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8198 -130.2734 -109.2962 7.2183 11.2698 4.4367

JOB |

Energies

Energy Value Units
SCF Done: -1231.89847943 Eh
Zero-point correction 0.247695 Eh
Thermal correction to Energy 0.266335 Eh
Thermal correction to Enthalpy 0.267279 Eh
Thermal correction to Gibbs Free Energy 0.199401 Eh
Sum of electronic and zero-point Energies -1231.650784 Eh
Sum of electronic and thermal Energies -1231.632144 Eh
Sum of electronic and thermal Enthalpies -1231.631200 Eh
Sum of electronic and thermal Free Energies -1231.699078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8926 -7.8522 -3.0926 8.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3949 -117.8099 -122.7033 -10.8768 -8.6398 -8.1049

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