GENERAL INFO

Title: 000032334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19626
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: -1103.28655594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7156 1.1568 1.4279 3.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5121 -93.9513 -99.1829 2.7668 -1.8021 -2.3435

JOB |

Energies

Energy Value Units
SCF Done: -1103.28654605 Eh
Zero-point correction 0.200182 Eh
Thermal correction to Energy 0.215034 Eh
Thermal correction to Enthalpy 0.215978 Eh
Thermal correction to Gibbs Free Energy 0.157049 Eh
Sum of electronic and zero-point Energies -1103.086364 Eh
Sum of electronic and thermal Energies -1103.071512 Eh
Sum of electronic and thermal Enthalpies -1103.070568 Eh
Sum of electronic and thermal Free Energies -1103.129497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6108 -1.5843 1.1944 3.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0089 -94.6613 -98.6538 2.1163 2.1997 2.5931

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