GENERAL INFO

Title: 000294596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O4S
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: -1234.84192910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5432 0.1127 -1.0355 6.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8744 -114.6496 -112.4607 23.1708 -14.4576 3.4232

JOB |

Energies

Energy Value Units
SCF Done: -1234.84195495 Eh
Zero-point correction 0.243023 Eh
Thermal correction to Energy 0.261659 Eh
Thermal correction to Enthalpy 0.262603 Eh
Thermal correction to Gibbs Free Energy 0.192946 Eh
Sum of electronic and zero-point Energies -1234.598932 Eh
Sum of electronic and thermal Energies -1234.580296 Eh
Sum of electronic and thermal Enthalpies -1234.579352 Eh
Sum of electronic and thermal Free Energies -1234.649009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4940 -0.6395 1.1474 6.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8810 -107.9461 -110.6066 -22.2551 -5.5038 -1.6822

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