GENERAL INFO

Title: 000151056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 5 S 2
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: -1493.39102175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3421 0.5135 -0.3788 3.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8929 -112.3440 -98.8904 -2.5038 10.8239 -15.6242

JOB |

Energies

Energy Value Units
SCF Done: -1493.39099155 Eh
Zero-point correction 0.190168 Eh
Thermal correction to Energy 0.205903 Eh
Thermal correction to Enthalpy 0.206847 Eh
Thermal correction to Gibbs Free Energy 0.144360 Eh
Sum of electronic and zero-point Energies -1493.200824 Eh
Sum of electronic and thermal Energies -1493.185089 Eh
Sum of electronic and thermal Enthalpies -1493.184145 Eh
Sum of electronic and thermal Free Energies -1493.246632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9983 -1.3745 -0.8357 3.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3561 -98.4483 -121.3268 19.9959 -0.5129 3.2908

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