GENERAL INFO

Title: 000252279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N6O2S2
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: -1664.50004271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -8.4284 0.0119 8.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4815 -146.1316 -113.6817 0.0270 18.0562 0.0398

JOB |

Energies

Energy Value Units
SCF Done: -1664.50001376 Eh
Zero-point correction 0.272930 Eh
Thermal correction to Energy 0.294738 Eh
Thermal correction to Enthalpy 0.295683 Eh
Thermal correction to Gibbs Free Energy 0.215796 Eh
Sum of electronic and zero-point Energies -1664.227084 Eh
Sum of electronic and thermal Energies -1664.205275 Eh
Sum of electronic and thermal Enthalpies -1664.204331 Eh
Sum of electronic and thermal Free Energies -1664.284218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 8.4280 -0.0089 8.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4080 -148.4238 -109.7515 -0.0167 -13.6161 0.0359

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