GENERAL INFO

Title: 000110172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 O 4 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: -1404.15462954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9276 -1.0168 -0.9319 11.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9649 -131.6060 -132.4379 -8.4863 -12.6715 -11.8971

JOB |

Energies

Energy Value Units
SCF Done: -1404.15465014 Eh
Zero-point correction 0.271952 Eh
Thermal correction to Energy 0.294491 Eh
Thermal correction to Enthalpy 0.295435 Eh
Thermal correction to Gibbs Free Energy 0.218404 Eh
Sum of electronic and zero-point Energies -1403.882699 Eh
Sum of electronic and thermal Energies -1403.860159 Eh
Sum of electronic and thermal Enthalpies -1403.859215 Eh
Sum of electronic and thermal Free Energies -1403.936246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9121 0.5564 1.3866 11.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1327 -120.0537 -143.4611 -1.0275 12.6677 -0.3875

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