GENERAL INFO

Title: 000190686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 4 S 1
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: -1288.77813448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0637 -2.5159 2.5162 4.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4629 -130.4629 -112.9471 33.1979 11.2136 5.4475

JOB |

Energies

Energy Value Units
SCF Done: -1288.77816890 Eh
Zero-point correction 0.233151 Eh
Thermal correction to Energy 0.253145 Eh
Thermal correction to Enthalpy 0.254090 Eh
Thermal correction to Gibbs Free Energy 0.182277 Eh
Sum of electronic and zero-point Energies -1288.545018 Eh
Sum of electronic and thermal Energies -1288.525023 Eh
Sum of electronic and thermal Enthalpies -1288.524079 Eh
Sum of electronic and thermal Free Energies -1288.595892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8790 -1.4324 -3.4213 4.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3529 -126.1265 -120.0736 -34.6617 -2.8774 -8.0958

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