GENERAL INFO

Title: 000066671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39232
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: -1196.46847906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6426 -4.7461 1.5508 5.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5064 -99.1638 -119.9866 -19.6161 -1.3873 11.7257

JOB |

Energies

Energy Value Units
SCF Done: -1196.46850591 Eh
Zero-point correction 0.220801 Eh
Thermal correction to Energy 0.238173 Eh
Thermal correction to Enthalpy 0.239117 Eh
Thermal correction to Gibbs Free Energy 0.175597 Eh
Sum of electronic and zero-point Energies -1196.247704 Eh
Sum of electronic and thermal Energies -1196.230333 Eh
Sum of electronic and thermal Enthalpies -1196.229389 Eh
Sum of electronic and thermal Free Energies -1196.292909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4570 4.6890 -1.7741 5.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9693 -95.5411 -121.0501 18.7291 0.1453 10.1176

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