GENERAL INFO

Title: 000104917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1083.39465768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9991 1.8626 1.2591 4.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3545 -103.2122 -92.7948 -1.5851 -2.3592 -3.1679

JOB |

Energies

Energy Value Units
SCF Done: -1083.39464841 Eh
Zero-point correction 0.212880 Eh
Thermal correction to Energy 0.228320 Eh
Thermal correction to Enthalpy 0.229264 Eh
Thermal correction to Gibbs Free Energy 0.168786 Eh
Sum of electronic and zero-point Energies -1083.181769 Eh
Sum of electronic and thermal Energies -1083.166329 Eh
Sum of electronic and thermal Enthalpies -1083.165385 Eh
Sum of electronic and thermal Free Energies -1083.225863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0498 0.5907 -2.0728 4.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8872 -91.7511 -104.1692 -0.8427 1.6976 -0.3889

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