GENERAL INFO

Title: 000023674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15910
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: -1178.25122891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1440 -0.1695 1.0069 4.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2226 -96.0820 -110.3996 18.3205 10.5313 1.3612

JOB |

Energies

Energy Value Units
SCF Done: -1178.25123405 Eh
Zero-point correction 0.201961 Eh
Thermal correction to Energy 0.218540 Eh
Thermal correction to Enthalpy 0.219484 Eh
Thermal correction to Gibbs Free Energy 0.157471 Eh
Sum of electronic and zero-point Energies -1178.049274 Eh
Sum of electronic and thermal Energies -1178.032694 Eh
Sum of electronic and thermal Enthalpies -1178.031750 Eh
Sum of electronic and thermal Free Energies -1178.093763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0657 -0.1681 1.2867 4.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5990 -95.7497 -111.6469 18.2856 9.0382 -0.1780

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