GENERAL INFO

Title: 000253651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O3S
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: -1269.11320298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6657 -0.3601 -0.5155 0.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2804 -122.2268 -123.4000 6.2577 11.8226 1.0204

JOB |

Energies

Energy Value Units
SCF Done: -1269.11313350 Eh
Zero-point correction 0.250749 Eh
Thermal correction to Energy 0.268764 Eh
Thermal correction to Enthalpy 0.269708 Eh
Thermal correction to Gibbs Free Energy 0.203486 Eh
Sum of electronic and zero-point Energies -1268.862384 Eh
Sum of electronic and thermal Energies -1268.844370 Eh
Sum of electronic and thermal Enthalpies -1268.843426 Eh
Sum of electronic and thermal Free Energies -1268.909648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7002 0.3122 -0.5006 0.9156

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8869 -124.0260 -120.2497 -7.8940 10.8334 -0.6688

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