GENERAL INFO

Title: 000241417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O3S
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: -1196.57442048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2257 2.7947 -1.8739 3.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1473 -110.0167 -114.3223 -12.2376 6.8168 -0.4208

JOB |

Energies

Energy Value Units
SCF Done: -1196.57440664 Eh
Zero-point correction 0.220442 Eh
Thermal correction to Energy 0.237938 Eh
Thermal correction to Enthalpy 0.238882 Eh
Thermal correction to Gibbs Free Energy 0.172129 Eh
Sum of electronic and zero-point Energies -1196.353964 Eh
Sum of electronic and thermal Energies -1196.336469 Eh
Sum of electronic and thermal Enthalpies -1196.335525 Eh
Sum of electronic and thermal Free Energies -1196.402278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1180 -3.3704 -0.0021 3.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3548 -112.4327 -113.4763 -12.3111 0.0277 0.0453

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