GENERAL INFO

Title: 000292179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O5S
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: -1425.43748318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1435 0.4782 4.0909 4.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1347 -122.0375 -135.2531 7.9538 19.5693 0.8932

JOB |

Energies

Energy Value Units
SCF Done: -1425.43748288 Eh
Zero-point correction 0.286663 Eh
Thermal correction to Energy 0.308426 Eh
Thermal correction to Enthalpy 0.309370 Eh
Thermal correction to Gibbs Free Energy 0.231772 Eh
Sum of electronic and zero-point Energies -1425.150820 Eh
Sum of electronic and thermal Energies -1425.129057 Eh
Sum of electronic and thermal Enthalpies -1425.128113 Eh
Sum of electronic and thermal Free Energies -1425.205711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0848 0.1451 -4.1472 4.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6170 -121.5115 -136.9345 -5.1618 -21.5546 3.5652

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