GENERAL INFO

Title: 000109844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1141.18751755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9135 -1.8586 2.6555 3.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6653 -91.0008 -120.0112 5.4586 -3.2241 2.2691

JOB |

Energies

Energy Value Units
SCF Done: -1141.18748563 Eh
Zero-point correction 0.204428 Eh
Thermal correction to Energy 0.220430 Eh
Thermal correction to Enthalpy 0.221375 Eh
Thermal correction to Gibbs Free Energy 0.157072 Eh
Sum of electronic and zero-point Energies -1140.983058 Eh
Sum of electronic and thermal Energies -1140.967055 Eh
Sum of electronic and thermal Enthalpies -1140.966111 Eh
Sum of electronic and thermal Free Energies -1141.030414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9952 1.3909 -2.8725 3.7639

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2916 -91.4550 -119.6644 -4.1717 3.8329 -1.5486

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