GENERAL INFO

Title: 000253489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N4O3S
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: -1345.20871726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0313 -2.9483 1.5934 11.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6836 -123.4161 -131.1279 -7.4455 5.4701 -1.5238

JOB |

Energies

Energy Value Units
SCF Done: -1345.20869216 Eh
Zero-point correction 0.264903 Eh
Thermal correction to Energy 0.282009 Eh
Thermal correction to Enthalpy 0.282954 Eh
Thermal correction to Gibbs Free Energy 0.219979 Eh
Sum of electronic and zero-point Energies -1344.943789 Eh
Sum of electronic and thermal Energies -1344.926683 Eh
Sum of electronic and thermal Enthalpies -1344.925739 Eh
Sum of electronic and thermal Free Energies -1344.988714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0297 2.6075 2.1143 11.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1729 -123.2415 -131.1151 -5.5880 -6.4057 2.0690

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