GENERAL INFO

Title: 000178489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1269.93939773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7131 -1.6218 0.9195 4.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5319 -102.9530 -132.9896 4.7081 -3.4402 1.5342

JOB |

Energies

Energy Value Units
SCF Done: -1269.93940564 Eh
Zero-point correction 0.253408 Eh
Thermal correction to Energy 0.273301 Eh
Thermal correction to Enthalpy 0.274246 Eh
Thermal correction to Gibbs Free Energy 0.203823 Eh
Sum of electronic and zero-point Energies -1269.685998 Eh
Sum of electronic and thermal Energies -1269.666104 Eh
Sum of electronic and thermal Enthalpies -1269.665160 Eh
Sum of electronic and thermal Free Energies -1269.735583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7631 1.5574 -0.8216 4.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2461 -102.6996 -132.7235 -3.2260 2.8615 2.2520

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