GENERAL INFO

Title: 000235574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O4S
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: -1350.10945841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9522 -3.2411 0.8080 5.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6318 -141.7967 -118.9149 -12.4426 16.6305 -0.1516

JOB |

Energies

Energy Value Units
SCF Done: -1350.10939034 Eh
Zero-point correction 0.279882 Eh
Thermal correction to Energy 0.301420 Eh
Thermal correction to Enthalpy 0.302364 Eh
Thermal correction to Gibbs Free Energy 0.228021 Eh
Sum of electronic and zero-point Energies -1349.829508 Eh
Sum of electronic and thermal Energies -1349.807971 Eh
Sum of electronic and thermal Enthalpies -1349.807027 Eh
Sum of electronic and thermal Free Energies -1349.881369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0749 1.2788 2.9227 5.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3758 -115.8986 -140.0118 16.9102 5.9146 -4.8748

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