GENERAL INFO

Title: 000181596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106057
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: -1196.67257205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0698 -3.1076 -0.3679 5.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3487 -117.6177 -108.7848 -5.6856 14.3075 -3.1778

JOB |

Energies

Energy Value Units
SCF Done: -1196.67252987 Eh
Zero-point correction 0.235411 Eh
Thermal correction to Energy 0.254075 Eh
Thermal correction to Enthalpy 0.255020 Eh
Thermal correction to Gibbs Free Energy 0.183929 Eh
Sum of electronic and zero-point Energies -1196.437119 Eh
Sum of electronic and thermal Energies -1196.418454 Eh
Sum of electronic and thermal Enthalpies -1196.417510 Eh
Sum of electronic and thermal Free Energies -1196.488601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9326 -0.5488 -3.2959 5.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1238 -108.6308 -115.4555 -14.4659 1.8935 -2.8660

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