GENERAL INFO

Title: 000067124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -1329.02451126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9116 0.9865 -1.7720 12.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8969 -136.0320 -123.9978 -14.3711 5.0679 7.1400

JOB |

Energies

Energy Value Units
SCF Done: -1329.02451701 Eh
Zero-point correction 0.267387 Eh
Thermal correction to Energy 0.288942 Eh
Thermal correction to Enthalpy 0.289886 Eh
Thermal correction to Gibbs Free Energy 0.215392 Eh
Sum of electronic and zero-point Energies -1328.757130 Eh
Sum of electronic and thermal Energies -1328.735575 Eh
Sum of electronic and thermal Enthalpies -1328.734631 Eh
Sum of electronic and thermal Free Energies -1328.809125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9530 1.0660 1.4148 12.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1012 -120.9961 -138.1571 -1.0105 -11.9191 -1.4970

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