GENERAL INFO

Title: 000008281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 3 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: -1159.60431710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0107 7.1894 2.3831 7.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8756 -114.5726 -106.4608 15.8632 -4.3752 -4.8741

JOB |

Energies

Energy Value Units
SCF Done: -1159.60427086 Eh
Zero-point correction 0.234743 Eh
Thermal correction to Energy 0.253504 Eh
Thermal correction to Enthalpy 0.254448 Eh
Thermal correction to Gibbs Free Energy 0.186238 Eh
Sum of electronic and zero-point Energies -1159.369528 Eh
Sum of electronic and thermal Energies -1159.350767 Eh
Sum of electronic and thermal Enthalpies -1159.349822 Eh
Sum of electronic and thermal Free Energies -1159.418033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7772 -6.6463 -3.6885 7.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6468 -111.2728 -109.0116 -17.5317 0.4188 -5.9600

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