GENERAL INFO

Title: 000251475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O2S
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: -1083.44869603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8937 0.3355 0.0165 1.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0236 -93.1818 -103.8547 -12.7245 0.4022 -0.2790

JOB |

Energies

Energy Value Units
SCF Done: -1083.44868850 Eh
Zero-point correction 0.212230 Eh
Thermal correction to Energy 0.228072 Eh
Thermal correction to Enthalpy 0.229016 Eh
Thermal correction to Gibbs Free Energy 0.167061 Eh
Sum of electronic and zero-point Energies -1083.236458 Eh
Sum of electronic and thermal Energies -1083.220617 Eh
Sum of electronic and thermal Enthalpies -1083.219672 Eh
Sum of electronic and thermal Free Energies -1083.281627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8907 -0.3525 0.0132 1.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3500 -92.9907 -103.8601 -12.7140 -0.0191 -0.0134

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