GENERAL INFO

Title: 000178963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 O 3 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: -1292.28523151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1429 2.4369 -0.0973 2.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6826 -132.2464 -117.0953 -2.7920 3.3464 -6.6539

JOB |

Energies

Energy Value Units
SCF Done: -1292.28523828 Eh
Zero-point correction 0.285458 Eh
Thermal correction to Energy 0.306367 Eh
Thermal correction to Enthalpy 0.307311 Eh
Thermal correction to Gibbs Free Energy 0.235373 Eh
Sum of electronic and zero-point Energies -1291.999780 Eh
Sum of electronic and thermal Energies -1291.978872 Eh
Sum of electronic and thermal Enthalpies -1291.977927 Eh
Sum of electronic and thermal Free Energies -1292.049865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5327 -2.3712 -0.2486 2.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1453 -131.1137 -119.5934 2.9091 -4.4930 -8.1588

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