GENERAL INFO

Title: 000224934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O4S
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: -1194.29020910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1792 -1.2362 -4.6200 5.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7282 -114.5389 -109.1593 5.5266 12.8102 -0.3676

JOB |

Energies

Energy Value Units
SCF Done: -1194.29024459 Eh
Zero-point correction 0.188892 Eh
Thermal correction to Energy 0.205810 Eh
Thermal correction to Enthalpy 0.206755 Eh
Thermal correction to Gibbs Free Energy 0.143960 Eh
Sum of electronic and zero-point Energies -1194.101352 Eh
Sum of electronic and thermal Energies -1194.084434 Eh
Sum of electronic and thermal Enthalpies -1194.083490 Eh
Sum of electronic and thermal Free Energies -1194.146285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9114 -3.3520 3.6427 5.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6680 -115.2778 -109.8000 -5.4896 8.9587 -1.0071

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