GENERAL INFO

Title: 000111323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1274.07151218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9911 -4.6245 -1.2623 5.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7907 -122.5951 -124.4782 15.1642 0.1536 4.8302

JOB |

Energies

Energy Value Units
SCF Done: -1274.07144449 Eh
Zero-point correction 0.268828 Eh
Thermal correction to Energy 0.288923 Eh
Thermal correction to Enthalpy 0.289867 Eh
Thermal correction to Gibbs Free Energy 0.216697 Eh
Sum of electronic and zero-point Energies -1273.802617 Eh
Sum of electronic and thermal Energies -1273.782522 Eh
Sum of electronic and thermal Enthalpies -1273.781577 Eh
Sum of electronic and thermal Free Energies -1273.854747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2793 4.2512 1.7616 5.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9471 -118.0064 -123.6164 -16.2285 1.4390 3.8207

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