GENERAL INFO

Title: 000196005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1236.06035039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9856 0.2357 -0.8192 3.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6709 -118.7966 -115.2594 0.4028 -17.3980 4.3205

JOB |

Energies

Energy Value Units
SCF Done: -1236.06031512 Eh
Zero-point correction 0.264124 Eh
Thermal correction to Energy 0.283781 Eh
Thermal correction to Enthalpy 0.284725 Eh
Thermal correction to Gibbs Free Energy 0.214241 Eh
Sum of electronic and zero-point Energies -1235.796191 Eh
Sum of electronic and thermal Energies -1235.776534 Eh
Sum of electronic and thermal Enthalpies -1235.775590 Eh
Sum of electronic and thermal Free Energies -1235.846074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9205 -0.1422 -1.0425 3.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8048 -118.5632 -118.3873 -1.6325 -18.2018 2.1272

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