GENERAL INFO

Title: 000176998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105269
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: -1328.99475934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2718 -1.3460 -2.9218 10.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9401 -138.3400 -120.3810 15.0197 11.9186 -2.0538

JOB |

Energies

Energy Value Units
SCF Done: -1328.99478748 Eh
Zero-point correction 0.267909 Eh
Thermal correction to Energy 0.289073 Eh
Thermal correction to Enthalpy 0.290017 Eh
Thermal correction to Gibbs Free Energy 0.215770 Eh
Sum of electronic and zero-point Energies -1328.726878 Eh
Sum of electronic and thermal Energies -1328.705714 Eh
Sum of electronic and thermal Enthalpies -1328.704770 Eh
Sum of electronic and thermal Free Energies -1328.779018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4694 2.0548 1.4182 10.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2322 -117.6710 -138.2214 14.2396 9.4775 -5.7082

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