GENERAL INFO

Title: 000229192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O4S
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: -1367.21375890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5656 3.4085 1.3274 6.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8773 -150.4714 -131.7261 -14.5681 3.8430 7.9383

JOB |

Energies

Energy Value Units
SCF Done: -1367.21368833 Eh
Zero-point correction 0.289725 Eh
Thermal correction to Energy 0.310131 Eh
Thermal correction to Enthalpy 0.311075 Eh
Thermal correction to Gibbs Free Energy 0.238484 Eh
Sum of electronic and zero-point Energies -1366.923963 Eh
Sum of electronic and thermal Energies -1366.903557 Eh
Sum of electronic and thermal Enthalpies -1366.902613 Eh
Sum of electronic and thermal Free Energies -1366.975205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1276 -2.1714 -1.4447 6.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0682 -154.0701 -130.4440 13.8037 3.4856 -5.2034

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