GENERAL INFO

Title: 000240821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O4S
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: -1234.71996997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8358 -0.3923 -3.8570 6.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3169 -112.0810 -118.8370 -13.4224 10.9334 1.2135

JOB |

Energies

Energy Value Units
SCF Done: -1234.71997111 Eh
Zero-point correction 0.239954 Eh
Thermal correction to Energy 0.258995 Eh
Thermal correction to Enthalpy 0.259939 Eh
Thermal correction to Gibbs Free Energy 0.190046 Eh
Sum of electronic and zero-point Energies -1234.480018 Eh
Sum of electronic and thermal Energies -1234.460976 Eh
Sum of electronic and thermal Enthalpies -1234.460032 Eh
Sum of electronic and thermal Free Energies -1234.529925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8490 1.3824 3.6034 6.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4917 -112.2972 -119.0599 9.4591 -13.7910 -0.0005

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