GENERAL INFO

Title: 000066866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39084
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: -1141.17621786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5821 1.5744 -1.5721 6.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9056 -96.5198 -113.9750 3.0702 12.5480 1.8965

JOB |

Energies

Energy Value Units
SCF Done: -1141.17622101 Eh
Zero-point correction 0.204624 Eh
Thermal correction to Energy 0.220545 Eh
Thermal correction to Enthalpy 0.221489 Eh
Thermal correction to Gibbs Free Energy 0.159735 Eh
Sum of electronic and zero-point Energies -1140.971597 Eh
Sum of electronic and thermal Energies -1140.955676 Eh
Sum of electronic and thermal Enthalpies -1140.954732 Eh
Sum of electronic and thermal Free Energies -1141.016486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6170 1.4728 1.5222 6.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5335 -96.6416 -113.8261 -4.1005 12.0847 -2.1803

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