GENERAL INFO

Title: 000081358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 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: -1178.37829675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7797 0.6615 -2.3671 6.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8518 -95.7519 -104.9035 4.8480 -6.2923 3.2837

JOB |

Energies

Energy Value Units
SCF Done: -1178.37829177 Eh
Zero-point correction 0.202124 Eh
Thermal correction to Energy 0.220166 Eh
Thermal correction to Enthalpy 0.221110 Eh
Thermal correction to Gibbs Free Energy 0.154188 Eh
Sum of electronic and zero-point Energies -1178.176168 Eh
Sum of electronic and thermal Energies -1178.158126 Eh
Sum of electronic and thermal Enthalpies -1178.157182 Eh
Sum of electronic and thermal Free Energies -1178.224104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0375 0.1111 1.7279 6.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5857 -96.6461 -106.9657 -6.0531 6.6557 4.0433

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