GENERAL INFO

Title: 000117148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89744
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: -1178.27281879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2824 -0.5342 2.5946 8.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4337 -99.9582 -115.3295 -5.2854 -11.2840 0.1700

JOB |

Energies

Energy Value Units
SCF Done: -1178.27282095 Eh
Zero-point correction 0.201880 Eh
Thermal correction to Energy 0.219153 Eh
Thermal correction to Enthalpy 0.220098 Eh
Thermal correction to Gibbs Free Energy 0.156201 Eh
Sum of electronic and zero-point Energies -1178.070941 Eh
Sum of electronic and thermal Energies -1178.053667 Eh
Sum of electronic and thermal Enthalpies -1178.052723 Eh
Sum of electronic and thermal Free Energies -1178.116620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2921 -0.4513 2.5785 8.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5525 -99.9140 -114.9298 -5.8878 -9.9354 -0.6986

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