GENERAL INFO

Title: 000113718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3 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: -833.762310577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0679 -0.1219 -1.2650 5.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4204 -62.2806 -74.3714 3.7844 3.4249 -0.4747

JOB |

Energies

Energy Value Units
SCF Done: -833.762296887 Eh
Zero-point correction 0.153048 Eh
Thermal correction to Energy 0.164176 Eh
Thermal correction to Enthalpy 0.165120 Eh
Thermal correction to Gibbs Free Energy 0.115400 Eh
Sum of electronic and zero-point Energies -833.609249 Eh
Sum of electronic and thermal Energies -833.598121 Eh
Sum of electronic and thermal Enthalpies -833.597177 Eh
Sum of electronic and thermal Free Energies -833.646897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0213 0.5399 1.3395 5.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9597 -61.6545 -74.3775 -3.3427 -2.6780 -0.2621

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