GENERAL INFO

Title: 000222107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O3S
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: -1346.27606990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3071 -7.3764 0.7361 8.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2095 -124.9016 -131.2971 31.2799 4.8201 6.6622

JOB |

Energies

Energy Value Units
SCF Done: -1346.27609540 Eh
Zero-point correction 0.280491 Eh
Thermal correction to Energy 0.302053 Eh
Thermal correction to Enthalpy 0.302997 Eh
Thermal correction to Gibbs Free Energy 0.228120 Eh
Sum of electronic and zero-point Energies -1345.995605 Eh
Sum of electronic and thermal Energies -1345.974043 Eh
Sum of electronic and thermal Enthalpies -1345.973098 Eh
Sum of electronic and thermal Free Energies -1346.047975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3706 6.5885 -4.1051 8.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6942 -130.8039 -135.2330 -22.1240 13.3237 2.6365

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