GENERAL INFO

Title: 000216888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O3S
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: -1291.08835388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1972 1.3415 2.1052 3.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1215 -122.3811 -136.1183 -8.5610 0.0587 -4.4942

JOB |

Energies

Energy Value Units
SCF Done: -1291.08835151 Eh
Zero-point correction 0.268347 Eh
Thermal correction to Energy 0.286452 Eh
Thermal correction to Enthalpy 0.287396 Eh
Thermal correction to Gibbs Free Energy 0.218965 Eh
Sum of electronic and zero-point Energies -1290.820004 Eh
Sum of electronic and thermal Energies -1290.801900 Eh
Sum of electronic and thermal Enthalpies -1290.800956 Eh
Sum of electronic and thermal Free Energies -1290.869387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4832 2.1911 -0.3069 3.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0065 -135.9083 -121.9029 -0.3712 7.5307 -1.2524

Report data Creative Commons License
This HTML file Creative Commons License