GENERAL INFO

Title: 000208253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 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: -1104.33746522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8085 -0.3448 -2.3356 4.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1490 -111.2815 -105.8748 8.5929 -0.0693 -8.3434

JOB |

Energies

Energy Value Units
SCF Done: -1104.33747148 Eh
Zero-point correction 0.221191 Eh
Thermal correction to Energy 0.237046 Eh
Thermal correction to Enthalpy 0.237990 Eh
Thermal correction to Gibbs Free Energy 0.178392 Eh
Sum of electronic and zero-point Energies -1104.116280 Eh
Sum of electronic and thermal Energies -1104.100426 Eh
Sum of electronic and thermal Enthalpies -1104.099482 Eh
Sum of electronic and thermal Free Energies -1104.159079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7844 -0.2828 -2.3825 4.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5732 -110.6525 -106.3743 7.6948 -0.5830 -8.2708

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