GENERAL INFO

Title: 000252919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N5S
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: -1020.44916786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7624 -0.7965 -0.2455 5.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8122 -100.4250 -95.1435 2.1414 -1.0500 2.1650

JOB |

Energies

Energy Value Units
SCF Done: -1020.44922455 Eh
Zero-point correction 0.200310 Eh
Thermal correction to Energy 0.212748 Eh
Thermal correction to Enthalpy 0.213692 Eh
Thermal correction to Gibbs Free Energy 0.160754 Eh
Sum of electronic and zero-point Energies -1020.248914 Eh
Sum of electronic and thermal Energies -1020.236477 Eh
Sum of electronic and thermal Enthalpies -1020.235533 Eh
Sum of electronic and thermal Free Energies -1020.288471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8084 0.0846 0.3895 5.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8037 -100.6400 -94.4244 -2.1375 0.2065 0.2782

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