GENERAL INFO

Title: 000241734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O4S
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: -1309.58269409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3830 1.1844 -1.6142 2.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9024 -137.7068 -105.2547 -18.9015 -24.9890 -4.3001

JOB |

Energies

Energy Value Units
SCF Done: -1309.58276338 Eh
Zero-point correction 0.228907 Eh
Thermal correction to Energy 0.247966 Eh
Thermal correction to Enthalpy 0.248910 Eh
Thermal correction to Gibbs Free Energy 0.177433 Eh
Sum of electronic and zero-point Energies -1309.353856 Eh
Sum of electronic and thermal Energies -1309.334797 Eh
Sum of electronic and thermal Enthalpies -1309.333853 Eh
Sum of electronic and thermal Free Energies -1309.405330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5775 -1.2389 -2.0130 2.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6684 -131.0392 -127.1415 -32.9014 5.7570 7.2190

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