GENERAL INFO

Title: 000253872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N5O2S
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: -1324.23493620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3817 1.2841 -0.8835 3.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2941 -133.9158 -125.8539 -1.6614 12.5949 2.0889

JOB |

Energies

Energy Value Units
SCF Done: -1324.23490264 Eh
Zero-point correction 0.253012 Eh
Thermal correction to Energy 0.272290 Eh
Thermal correction to Enthalpy 0.273234 Eh
Thermal correction to Gibbs Free Energy 0.202410 Eh
Sum of electronic and zero-point Energies -1323.981891 Eh
Sum of electronic and thermal Energies -1323.962612 Eh
Sum of electronic and thermal Enthalpies -1323.961668 Eh
Sum of electronic and thermal Free Energies -1324.032493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3005 1.7228 0.0457 3.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0909 -130.6366 -126.2543 9.5680 7.3955 5.2040

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