GENERAL INFO

Title: 000226987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N3O2S
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: -1218.21149114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1181 -7.4408 -1.9338 7.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3900 -130.1173 -116.1393 23.8780 13.6813 0.6017

JOB |

Energies

Energy Value Units
SCF Done: -1218.21160725 Eh
Zero-point correction 0.305689 Eh
Thermal correction to Energy 0.325528 Eh
Thermal correction to Enthalpy 0.326473 Eh
Thermal correction to Gibbs Free Energy 0.255693 Eh
Sum of electronic and zero-point Energies -1217.905918 Eh
Sum of electronic and thermal Energies -1217.886079 Eh
Sum of electronic and thermal Enthalpies -1217.885135 Eh
Sum of electronic and thermal Free Energies -1217.955914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4684 -7.4282 -1.9300 7.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8615 -123.7089 -120.4179 -28.3285 -2.9461 -4.7184

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