GENERAL INFO

Title: 000280478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O4S
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: -1364.84773731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4736 1.8058 0.5806 4.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8910 -134.7145 -125.6224 -17.5762 7.5627 -13.5651

JOB |

Energies

Energy Value Units
SCF Done: -1364.84779333 Eh
Zero-point correction 0.245039 Eh
Thermal correction to Energy 0.265348 Eh
Thermal correction to Enthalpy 0.266292 Eh
Thermal correction to Gibbs Free Energy 0.193232 Eh
Sum of electronic and zero-point Energies -1364.602755 Eh
Sum of electronic and thermal Energies -1364.582445 Eh
Sum of electronic and thermal Enthalpies -1364.581501 Eh
Sum of electronic and thermal Free Energies -1364.654561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3688 0.1055 2.1237 4.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1094 -143.8653 -131.8174 -10.0371 4.1929 -7.2514

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