GENERAL INFO

Title: 000124411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1196.87132745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8633 -2.4948 -3.4903 6.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4376 -102.0362 -107.4347 2.4921 14.9828 3.3881

JOB |

Energies

Energy Value Units
SCF Done: -1196.87140941 Eh
Zero-point correction 0.236821 Eh
Thermal correction to Energy 0.254004 Eh
Thermal correction to Enthalpy 0.254948 Eh
Thermal correction to Gibbs Free Energy 0.191201 Eh
Sum of electronic and zero-point Energies -1196.634588 Eh
Sum of electronic and thermal Energies -1196.617406 Eh
Sum of electronic and thermal Enthalpies -1196.616462 Eh
Sum of electronic and thermal Free Energies -1196.680208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2092 3.0908 3.8466 6.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6624 -102.8447 -106.4039 3.7105 -11.5925 5.6790

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