GENERAL INFO

Title: 000255738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N4O2S
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: -1195.24154725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9985 1.0776 0.1845 5.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8081 -119.1810 -113.9625 3.7002 0.7065 -0.4838

JOB |

Energies

Energy Value Units
SCF Done: -1195.24148334 Eh
Zero-point correction 0.268280 Eh
Thermal correction to Energy 0.286513 Eh
Thermal correction to Enthalpy 0.287457 Eh
Thermal correction to Gibbs Free Energy 0.222078 Eh
Sum of electronic and zero-point Energies -1194.973204 Eh
Sum of electronic and thermal Energies -1194.954970 Eh
Sum of electronic and thermal Enthalpies -1194.954026 Eh
Sum of electronic and thermal Free Energies -1195.019405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9857 1.1372 -0.1696 5.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1755 -118.9361 -113.9273 4.0243 -0.0355 0.0147

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