GENERAL INFO

Title: 000078028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -1103.09361285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5495 -0.9645 -0.0112 13.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3745 -88.2470 -111.2305 4.9501 0.3574 -2.9837

JOB |

Energies

Energy Value Units
SCF Done: -1103.09361004 Eh
Zero-point correction 0.200703 Eh
Thermal correction to Energy 0.215275 Eh
Thermal correction to Enthalpy 0.216219 Eh
Thermal correction to Gibbs Free Energy 0.159172 Eh
Sum of electronic and zero-point Energies -1102.892907 Eh
Sum of electronic and thermal Energies -1102.878335 Eh
Sum of electronic and thermal Enthalpies -1102.877391 Eh
Sum of electronic and thermal Free Energies -1102.934439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5686 0.6447 -0.0257 13.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2078 -88.0501 -111.2602 4.3872 -0.7830 2.8843

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