GENERAL INFO

Title: 000229173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O2S
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: -1139.70690776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7969 -6.9758 1.7213 7.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3225 -115.1943 -107.2910 -19.2813 0.5272 5.0020

JOB |

Energies

Energy Value Units
SCF Done: -1139.70691633 Eh
Zero-point correction 0.249056 Eh
Thermal correction to Energy 0.266476 Eh
Thermal correction to Enthalpy 0.267420 Eh
Thermal correction to Gibbs Free Energy 0.201770 Eh
Sum of electronic and zero-point Energies -1139.457860 Eh
Sum of electronic and thermal Energies -1139.440440 Eh
Sum of electronic and thermal Enthalpies -1139.439496 Eh
Sum of electronic and thermal Free Energies -1139.505146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8644 -6.8397 -2.1754 7.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8229 -114.2971 -108.0512 18.6852 2.2571 -5.3300

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