GENERAL INFO

Title: 000247243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N8O2S
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: -1492.27947710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2153 -3.5916 -6.4182 11.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2082 -141.9151 -118.7692 -1.4510 -16.2524 -0.9785

JOB |

Energies

Energy Value Units
SCF Done: -1492.27953774 Eh
Zero-point correction 0.341036 Eh
Thermal correction to Energy 0.367458 Eh
Thermal correction to Enthalpy 0.368402 Eh
Thermal correction to Gibbs Free Energy 0.282684 Eh
Sum of electronic and zero-point Energies -1491.938501 Eh
Sum of electronic and thermal Energies -1491.912080 Eh
Sum of electronic and thermal Enthalpies -1491.911136 Eh
Sum of electronic and thermal Free Energies -1491.996854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1458 8.0713 2.7494 11.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3720 -124.7753 -142.5061 -23.0648 0.0633 0.5671

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