GENERAL INFO

Title: 000264512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O5S
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: -1423.97029640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0177 -1.0645 -2.6470 2.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7323 -137.1338 -125.4103 -39.7403 -14.1515 19.9291

JOB |

Energies

Energy Value Units
SCF Done: -1423.97022864 Eh
Zero-point correction 0.260139 Eh
Thermal correction to Energy 0.281323 Eh
Thermal correction to Enthalpy 0.282267 Eh
Thermal correction to Gibbs Free Energy 0.206209 Eh
Sum of electronic and zero-point Energies -1423.710090 Eh
Sum of electronic and thermal Energies -1423.688906 Eh
Sum of electronic and thermal Enthalpies -1423.687961 Eh
Sum of electronic and thermal Free Energies -1423.764019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5496 -1.3348 -1.9895 2.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6694 -164.5618 -140.1459 -20.9180 2.3435 7.1681

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