GENERAL INFO

Title: 000280333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3O4S
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: -1405.50843295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8805 -0.9313 1.2421 3.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8746 -138.4859 -138.3992 -7.3017 8.7363 6.1599

JOB |

Energies

Energy Value Units
SCF Done: -1405.50836261 Eh
Zero-point correction 0.299611 Eh
Thermal correction to Energy 0.320715 Eh
Thermal correction to Enthalpy 0.321660 Eh
Thermal correction to Gibbs Free Energy 0.247402 Eh
Sum of electronic and zero-point Energies -1405.208752 Eh
Sum of electronic and thermal Energies -1405.187647 Eh
Sum of electronic and thermal Enthalpies -1405.186703 Eh
Sum of electronic and thermal Free Energies -1405.260961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0751 0.7338 -0.8431 3.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4244 -134.5278 -139.2154 -6.5288 8.9489 3.9630

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