GENERAL INFO

Title: 000183090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 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: -1218.69841125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5411 -7.9608 -7.2137 10.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3443 -124.2060 -117.9007 -0.6272 -3.9431 -10.8968

JOB |

Energies

Energy Value Units
SCF Done: -1218.69839996 Eh
Zero-point correction 0.252866 Eh
Thermal correction to Energy 0.271202 Eh
Thermal correction to Enthalpy 0.272146 Eh
Thermal correction to Gibbs Free Energy 0.205200 Eh
Sum of electronic and zero-point Energies -1218.445534 Eh
Sum of electronic and thermal Energies -1218.427198 Eh
Sum of electronic and thermal Enthalpies -1218.426254 Eh
Sum of electronic and thermal Free Energies -1218.493200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3181 7.8784 -5.2375 10.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4162 -121.1793 -113.5330 -10.2887 5.0981 5.7291

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