GENERAL INFO

Title: 000035129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 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: -1058.57513100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7371 -2.0831 -0.7666 2.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3967 -92.5206 -97.1753 -0.1080 -0.3762 1.8530

JOB |

Energies

Energy Value Units
SCF Done: -1058.57512655 Eh
Zero-point correction 0.205175 Eh
Thermal correction to Energy 0.218944 Eh
Thermal correction to Enthalpy 0.219888 Eh
Thermal correction to Gibbs Free Energy 0.163310 Eh
Sum of electronic and zero-point Energies -1058.369952 Eh
Sum of electronic and thermal Energies -1058.356182 Eh
Sum of electronic and thermal Enthalpies -1058.355238 Eh
Sum of electronic and thermal Free Energies -1058.411817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7428 2.2149 0.0258 2.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6515 -91.6454 -97.8295 0.1055 0.0620 -0.0992

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