GENERAL INFO

Title: 000272924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170872
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: -1345.24695829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7385 1.1673 1.0558 2.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9100 -133.1624 -132.1259 4.2694 3.8068 -10.2291

JOB |

Energies

Energy Value Units
SCF Done: -1345.24690371 Eh
Zero-point correction 0.260765 Eh
Thermal correction to Energy 0.279543 Eh
Thermal correction to Enthalpy 0.280487 Eh
Thermal correction to Gibbs Free Energy 0.210726 Eh
Sum of electronic and zero-point Energies -1344.986139 Eh
Sum of electronic and thermal Energies -1344.967361 Eh
Sum of electronic and thermal Enthalpies -1344.966417 Eh
Sum of electronic and thermal Free Energies -1345.036178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7392 -1.5726 0.0028 2.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5777 -143.2019 -122.4224 -5.6320 -0.0427 -0.4074

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