GENERAL INFO

Title: 000111895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 O 5 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: -1440.03384723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3995 4.5908 0.9298 9.6172

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2022 -148.7758 -134.7948 -8.8945 14.3238 -6.5617

JOB |

Energies

Energy Value Units
SCF Done: -1440.03384939 Eh
Zero-point correction 0.249441 Eh
Thermal correction to Energy 0.270970 Eh
Thermal correction to Enthalpy 0.271914 Eh
Thermal correction to Gibbs Free Energy 0.197672 Eh
Sum of electronic and zero-point Energies -1439.784408 Eh
Sum of electronic and thermal Energies -1439.762880 Eh
Sum of electronic and thermal Enthalpies -1439.761935 Eh
Sum of electronic and thermal Free Energies -1439.836177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4234 -4.5067 1.1088 9.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7091 -149.1516 -135.3863 -9.9497 -13.9063 6.5188

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