GENERAL INFO

Title: 000203300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 O 2 S 1
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: -1216.04554346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1835 -0.3652 -1.1878 1.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1175 -131.0611 -117.9097 -0.1205 -4.4904 2.7117

JOB |

Energies

Energy Value Units
SCF Done: -1216.04546029 Eh
Zero-point correction 0.263049 Eh
Thermal correction to Energy 0.280507 Eh
Thermal correction to Enthalpy 0.281451 Eh
Thermal correction to Gibbs Free Energy 0.215383 Eh
Sum of electronic and zero-point Energies -1215.782411 Eh
Sum of electronic and thermal Energies -1215.764953 Eh
Sum of electronic and thermal Enthalpies -1215.764009 Eh
Sum of electronic and thermal Free Energies -1215.830077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1705 0.1045 1.2403 1.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2273 -131.5838 -117.3383 -1.1548 4.4054 -0.2799

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