GENERAL INFO

Title: 000078029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1103.47086168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8003 -0.6339 1.6565 5.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6028 -76.3360 -99.4791 3.8032 -11.0465 -3.4639

JOB |

Energies

Energy Value Units
SCF Done: -1103.47084637 Eh
Zero-point correction 0.211650 Eh
Thermal correction to Energy 0.226896 Eh
Thermal correction to Enthalpy 0.227840 Eh
Thermal correction to Gibbs Free Energy 0.169796 Eh
Sum of electronic and zero-point Energies -1103.259197 Eh
Sum of electronic and thermal Energies -1103.243950 Eh
Sum of electronic and thermal Enthalpies -1103.243006 Eh
Sum of electronic and thermal Free Energies -1103.301050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3630 0.4008 1.7209 6.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9913 -76.0042 -99.7965 4.2825 9.7146 4.1411

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