GENERAL INFO

Title: 000272249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O4S
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: -1399.54531078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7763 -0.7876 0.2798 9.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6912 -129.2912 -134.4262 -7.4037 -6.1834 2.0158

JOB |

Energies

Energy Value Units
SCF Done: -1399.54534553 Eh
Zero-point correction 0.271757 Eh
Thermal correction to Energy 0.291962 Eh
Thermal correction to Enthalpy 0.292906 Eh
Thermal correction to Gibbs Free Energy 0.222159 Eh
Sum of electronic and zero-point Energies -1399.273588 Eh
Sum of electronic and thermal Energies -1399.253383 Eh
Sum of electronic and thermal Enthalpies -1399.252439 Eh
Sum of electronic and thermal Free Energies -1399.323186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7835 0.6683 0.3194 9.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7926 -128.8001 -135.0350 -9.8535 5.8036 -0.6601

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