GENERAL INFO

Title: 000291856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O4S
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: -1406.48631223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3936 -9.0053 -0.6788 11.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3671 -146.6844 -143.6724 -1.4155 -22.7809 1.9988

JOB |

Energies

Energy Value Units
SCF Done: -1406.48630691 Eh
Zero-point correction 0.321376 Eh
Thermal correction to Energy 0.341893 Eh
Thermal correction to Enthalpy 0.342837 Eh
Thermal correction to Gibbs Free Energy 0.271024 Eh
Sum of electronic and zero-point Energies -1406.164931 Eh
Sum of electronic and thermal Energies -1406.144414 Eh
Sum of electronic and thermal Enthalpies -1406.143470 Eh
Sum of electronic and thermal Free Energies -1406.215283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9606 -5.3533 6.7337 11.0657

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7400 -146.9509 -141.6167 -17.0317 -15.7430 1.3430

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