GENERAL INFO

Title: 000005438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -871.052265373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2891 -3.6843 0.0037 9.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.1704 -59.2497 -80.1411 -3.4204 -0.0003 0.0283

JOB |

Energies

Energy Value Units
SCF Done: -871.052265673 Eh
Zero-point correction 0.152035 Eh
Thermal correction to Energy 0.161495 Eh
Thermal correction to Enthalpy 0.162439 Eh
Thermal correction to Gibbs Free Energy 0.117325 Eh
Sum of electronic and zero-point Energies -870.900230 Eh
Sum of electronic and thermal Energies -870.890771 Eh
Sum of electronic and thermal Enthalpies -870.889827 Eh
Sum of electronic and thermal Free Energies -870.934941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4015 4.4172 0.0051 9.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.2056 -58.2473 -80.1411 -2.3295 0.0066 -0.0322

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