GENERAL INFO

Title: 000265314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166723
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: -1196.62681139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1717 0.4287 -1.1752 2.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1113 -122.4645 -112.4888 -2.0865 9.5271 -4.4444

JOB |

Energies

Energy Value Units
SCF Done: -1196.62676623 Eh
Zero-point correction 0.224965 Eh
Thermal correction to Energy 0.239344 Eh
Thermal correction to Enthalpy 0.240288 Eh
Thermal correction to Gibbs Free Energy 0.182832 Eh
Sum of electronic and zero-point Energies -1196.401801 Eh
Sum of electronic and thermal Energies -1196.387422 Eh
Sum of electronic and thermal Enthalpies -1196.386478 Eh
Sum of electronic and thermal Free Energies -1196.443934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2178 0.2553 -1.1388 2.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8821 -123.3079 -111.8919 2.4380 -8.6594 -3.3653

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