GENERAL INFO

Title: 000126148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 2 O 2 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: -1083.66995068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9404 1.8597 0.8587 2.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0151 -87.3215 -92.3654 24.2369 -2.1713 3.9081

JOB |

Energies

Energy Value Units
SCF Done: -1083.66994361 Eh
Zero-point correction 0.222316 Eh
Thermal correction to Energy 0.237627 Eh
Thermal correction to Enthalpy 0.238571 Eh
Thermal correction to Gibbs Free Energy 0.176549 Eh
Sum of electronic and zero-point Energies -1083.447627 Eh
Sum of electronic and thermal Energies -1083.432316 Eh
Sum of electronic and thermal Enthalpies -1083.431372 Eh
Sum of electronic and thermal Free Energies -1083.493394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9714 -1.0920 -1.1662 2.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1332 -88.9316 -91.9542 -23.6555 1.0141 4.0695

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