GENERAL INFO

Title: 000224976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130570
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: -1350.10793875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2382 -3.1636 -2.1741 3.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7604 -117.3300 -141.6275 19.8424 6.2005 -6.7577

JOB |

Energies

Energy Value Units
SCF Done: -1350.10796663 Eh
Zero-point correction 0.279588 Eh
Thermal correction to Energy 0.301377 Eh
Thermal correction to Enthalpy 0.302321 Eh
Thermal correction to Gibbs Free Energy 0.227542 Eh
Sum of electronic and zero-point Energies -1349.828379 Eh
Sum of electronic and thermal Energies -1349.806590 Eh
Sum of electronic and thermal Enthalpies -1349.805645 Eh
Sum of electronic and thermal Free Energies -1349.880424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2640 -3.0689 -2.3031 3.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2024 -114.4687 -142.7421 19.3208 4.9719 -5.7971

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