GENERAL INFO

Title: 000259482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N3O4S
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: -1481.39846307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5475 -0.8611 4.1325 4.4959

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2055 -156.8260 -144.9888 20.7567 -12.9943 -13.0353

JOB |

Energies

Energy Value Units
SCF Done: -1481.39837898 Eh
Zero-point correction 0.309348 Eh
Thermal correction to Energy 0.330534 Eh
Thermal correction to Enthalpy 0.331478 Eh
Thermal correction to Gibbs Free Energy 0.257026 Eh
Sum of electronic and zero-point Energies -1481.089031 Eh
Sum of electronic and thermal Energies -1481.067845 Eh
Sum of electronic and thermal Enthalpies -1481.066901 Eh
Sum of electronic and thermal Free Energies -1481.141353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2561 2.8905 -3.2073 4.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1630 -142.9531 -159.5863 -25.2009 0.1985 -9.2118

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