GENERAL INFO

Title: 000257227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O3S
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: -1254.11406555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3928 6.6901 -1.7365 7.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8508 -128.3839 -117.9711 0.0404 -8.2725 4.9818

JOB |

Energies

Energy Value Units
SCF Done: -1254.11399242 Eh
Zero-point correction 0.283445 Eh
Thermal correction to Energy 0.302076 Eh
Thermal correction to Enthalpy 0.303020 Eh
Thermal correction to Gibbs Free Energy 0.234680 Eh
Sum of electronic and zero-point Energies -1253.830547 Eh
Sum of electronic and thermal Energies -1253.811917 Eh
Sum of electronic and thermal Enthalpies -1253.810972 Eh
Sum of electronic and thermal Free Energies -1253.879313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4853 -2.2171 -6.5260 7.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6886 -117.1900 -128.1810 -9.6023 0.5126 -5.5147

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