GENERAL INFO

Title: 000226977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O2S
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: -1178.96114839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4082 -7.3449 1.4777 7.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6743 -125.7862 -109.9677 20.2833 -11.4134 -1.1007

JOB |

Energies

Energy Value Units
SCF Done: -1178.96129245 Eh
Zero-point correction 0.278102 Eh
Thermal correction to Energy 0.296505 Eh
Thermal correction to Enthalpy 0.297449 Eh
Thermal correction to Gibbs Free Energy 0.229901 Eh
Sum of electronic and zero-point Energies -1178.683191 Eh
Sum of electronic and thermal Energies -1178.664788 Eh
Sum of electronic and thermal Enthalpies -1178.663844 Eh
Sum of electronic and thermal Free Energies -1178.731391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1422 -7.2777 -1.8199 7.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0005 -118.6046 -114.0345 25.2068 3.0615 -4.5427

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