GENERAL INFO

Title: 000294064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O4S
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: -1312.25383515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8082 0.4569 -0.2479 2.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2239 -128.0285 -128.8660 7.4418 -0.9374 3.4869

JOB |

Energies

Energy Value Units
SCF Done: -1312.25384101 Eh
Zero-point correction 0.275423 Eh
Thermal correction to Energy 0.296379 Eh
Thermal correction to Enthalpy 0.297324 Eh
Thermal correction to Gibbs Free Energy 0.221156 Eh
Sum of electronic and zero-point Energies -1311.978418 Eh
Sum of electronic and thermal Energies -1311.957462 Eh
Sum of electronic and thermal Enthalpies -1311.956517 Eh
Sum of electronic and thermal Free Energies -1312.032685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7999 0.3648 0.4265 2.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6308 -125.3332 -131.3134 -7.1810 -4.1448 -1.9276

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