GENERAL INFO

Title: 000292324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181203
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: -1083.43993023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1097 0.9791 -0.2998 1.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1386 -98.1273 -103.6378 -3.1293 0.3495 -0.4772

JOB |

Energies

Energy Value Units
SCF Done: -1083.43993236 Eh
Zero-point correction 0.213051 Eh
Thermal correction to Energy 0.228696 Eh
Thermal correction to Enthalpy 0.229640 Eh
Thermal correction to Gibbs Free Energy 0.169337 Eh
Sum of electronic and zero-point Energies -1083.226881 Eh
Sum of electronic and thermal Energies -1083.211236 Eh
Sum of electronic and thermal Enthalpies -1083.210292 Eh
Sum of electronic and thermal Free Energies -1083.270595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0580 -1.0327 0.3069 1.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2139 -97.9545 -103.6450 3.6155 -0.3736 -0.4834

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