GENERAL INFO

Title: 000257101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O5S
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: -1479.39772039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9121 -4.6564 1.9759 5.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3004 -156.7016 -139.3920 14.5461 -11.8176 2.7259

JOB |

Energies

Energy Value Units
SCF Done: -1479.39755252 Eh
Zero-point correction 0.282216 Eh
Thermal correction to Energy 0.302322 Eh
Thermal correction to Enthalpy 0.303267 Eh
Thermal correction to Gibbs Free Energy 0.232393 Eh
Sum of electronic and zero-point Energies -1479.115337 Eh
Sum of electronic and thermal Energies -1479.095230 Eh
Sum of electronic and thermal Enthalpies -1479.094286 Eh
Sum of electronic and thermal Free Energies -1479.165160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1785 -4.8810 -0.8183 5.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8205 -157.8492 -138.3618 -15.8127 -8.3382 2.3634

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