GENERAL INFO

Title: 000113181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3 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: -1176.79628465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1844 -3.0315 2.9407 4.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8968 -102.9875 -113.2889 -3.4879 -6.3353 -14.0138

JOB |

Energies

Energy Value Units
SCF Done: -1176.79628108 Eh
Zero-point correction 0.235589 Eh
Thermal correction to Energy 0.253000 Eh
Thermal correction to Enthalpy 0.253945 Eh
Thermal correction to Gibbs Free Energy 0.187312 Eh
Sum of electronic and zero-point Energies -1176.560692 Eh
Sum of electronic and thermal Energies -1176.543281 Eh
Sum of electronic and thermal Enthalpies -1176.542337 Eh
Sum of electronic and thermal Free Energies -1176.608969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4639 4.1955 0.2335 4.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7465 -93.4369 -123.8000 -0.9462 4.7731 -2.0464

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