GENERAL INFO

Title: 000055294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 3 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: -1196.64329202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5309 -6.3898 -0.5009 6.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6189 -119.2464 -113.2793 20.1268 2.0062 0.3431

JOB |

Energies

Energy Value Units
SCF Done: -1196.64328110 Eh
Zero-point correction 0.221417 Eh
Thermal correction to Energy 0.239279 Eh
Thermal correction to Enthalpy 0.240223 Eh
Thermal correction to Gibbs Free Energy 0.172269 Eh
Sum of electronic and zero-point Energies -1196.421865 Eh
Sum of electronic and thermal Energies -1196.404002 Eh
Sum of electronic and thermal Enthalpies -1196.403058 Eh
Sum of electronic and thermal Free Energies -1196.471012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6296 6.4005 0.0172 6.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1064 -119.8648 -113.3759 -20.1945 -0.0517 -0.0648

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