GENERAL INFO

Title: 000095799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60663
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: -1141.18707908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1496 0.2752 1.2983 9.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9233 -99.2882 -114.7797 -2.9342 -10.5887 1.4152

JOB |

Energies

Energy Value Units
SCF Done: -1141.18708222 Eh
Zero-point correction 0.204381 Eh
Thermal correction to Energy 0.220637 Eh
Thermal correction to Enthalpy 0.221581 Eh
Thermal correction to Gibbs Free Energy 0.159797 Eh
Sum of electronic and zero-point Energies -1140.982701 Eh
Sum of electronic and thermal Energies -1140.966445 Eh
Sum of electronic and thermal Enthalpies -1140.965501 Eh
Sum of electronic and thermal Free Energies -1141.027286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1368 -0.3961 1.3564 9.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1061 -99.4172 -114.9228 -2.9330 10.0872 -1.2939

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