GENERAL INFO

Title: 000015029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 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: -1234.78958085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6714 4.6787 1.1432 4.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2790 -117.7048 -115.4750 1.0551 -0.0826 -0.8601

JOB |

Energies

Energy Value Units
SCF Done: -1234.78961267 Eh
Zero-point correction 0.242892 Eh
Thermal correction to Energy 0.260723 Eh
Thermal correction to Enthalpy 0.261667 Eh
Thermal correction to Gibbs Free Energy 0.194115 Eh
Sum of electronic and zero-point Energies -1234.546721 Eh
Sum of electronic and thermal Energies -1234.528890 Eh
Sum of electronic and thermal Enthalpies -1234.527946 Eh
Sum of electronic and thermal Free Energies -1234.595498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1030 -4.6594 -0.8510 4.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1521 -117.6622 -115.4414 -3.7035 -0.8480 -0.8543

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