GENERAL INFO

Title: 000258080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N6O2S2
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: -1778.61322858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3470 -1.9480 3.8408 6.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4979 -149.6169 -153.9551 -18.6783 12.9991 -6.6078

JOB |

Energies

Energy Value Units
SCF Done: -1778.61323008 Eh
Zero-point correction 0.291475 Eh
Thermal correction to Energy 0.314490 Eh
Thermal correction to Enthalpy 0.315435 Eh
Thermal correction to Gibbs Free Energy 0.236454 Eh
Sum of electronic and zero-point Energies -1778.321755 Eh
Sum of electronic and thermal Energies -1778.298740 Eh
Sum of electronic and thermal Enthalpies -1778.297795 Eh
Sum of electronic and thermal Free Energies -1778.376776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0218 -5.7438 -0.5988 6.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4245 -163.9755 -161.2417 -12.6993 -0.1106 -6.4439

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