GENERAL INFO

Title: 000145290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1216.42827460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9054 -3.2114 -0.2250 7.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0155 -106.5157 -115.1275 27.8400 -12.0951 3.0069

JOB |

Energies

Energy Value Units
SCF Done: -1216.42825501 Eh
Zero-point correction 0.207584 Eh
Thermal correction to Energy 0.225491 Eh
Thermal correction to Enthalpy 0.226435 Eh
Thermal correction to Gibbs Free Energy 0.159956 Eh
Sum of electronic and zero-point Energies -1216.220671 Eh
Sum of electronic and thermal Energies -1216.202764 Eh
Sum of electronic and thermal Enthalpies -1216.201820 Eh
Sum of electronic and thermal Free Energies -1216.268299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8790 -3.1983 0.7080 7.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6893 -109.2958 -114.1861 -29.9908 -6.1187 -4.0958

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