GENERAL INFO

Title: 000240368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O4S
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: -1342.80783174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3872 -0.8548 6.7919 8.1307

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7408 -128.3173 -120.3228 -14.1056 7.1514 -9.1957

JOB |

Energies

Energy Value Units
SCF Done: -1342.80776891 Eh
Zero-point correction 0.226201 Eh
Thermal correction to Energy 0.245653 Eh
Thermal correction to Enthalpy 0.246597 Eh
Thermal correction to Gibbs Free Energy 0.175216 Eh
Sum of electronic and zero-point Energies -1342.581568 Eh
Sum of electronic and thermal Energies -1342.562116 Eh
Sum of electronic and thermal Enthalpies -1342.561172 Eh
Sum of electronic and thermal Free Energies -1342.632553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3718 -1.4634 7.2537 8.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9872 -128.3693 -122.8401 -16.0008 6.4791 -6.5922

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