GENERAL INFO

Title: 000256166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O3S
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: -1159.57306750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4147 -6.0614 0.0658 9.5772

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8254 -110.4506 -105.2245 4.9849 4.0603 -0.4313

JOB |

Energies

Energy Value Units
SCF Done: -1159.57305766 Eh
Zero-point correction 0.237430 Eh
Thermal correction to Energy 0.254705 Eh
Thermal correction to Enthalpy 0.255649 Eh
Thermal correction to Gibbs Free Energy 0.189877 Eh
Sum of electronic and zero-point Energies -1159.335628 Eh
Sum of electronic and thermal Energies -1159.318353 Eh
Sum of electronic and thermal Enthalpies -1159.317409 Eh
Sum of electronic and thermal Free Energies -1159.383181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5515 5.1122 -2.9272 9.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2135 -109.6982 -107.0986 1.3905 -5.5045 2.9288

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