GENERAL INFO

Title: 000067060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 4 S 1
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: -1194.28375935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9444 0.4689 1.4276 6.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3101 -106.9171 -108.9230 17.9463 -8.3371 5.3862

JOB |

Energies

Energy Value Units
SCF Done: -1194.28375016 Eh
Zero-point correction 0.188726 Eh
Thermal correction to Energy 0.205426 Eh
Thermal correction to Enthalpy 0.206370 Eh
Thermal correction to Gibbs Free Energy 0.143558 Eh
Sum of electronic and zero-point Energies -1194.095025 Eh
Sum of electronic and thermal Energies -1194.078324 Eh
Sum of electronic and thermal Enthalpies -1194.077380 Eh
Sum of electronic and thermal Free Energies -1194.140192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8895 -0.9465 1.4189 6.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6162 -104.1223 -109.2240 17.7921 8.8006 -4.5808

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