GENERAL INFO

Title: 000242250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O4S
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: -1235.91122831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7394 -5.3554 -0.5045 7.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8491 -136.2750 -99.3580 2.3537 -2.0650 -5.1078

JOB |

Energies

Energy Value Units
SCF Done: -1235.91120779 Eh
Zero-point correction 0.265303 Eh
Thermal correction to Energy 0.283823 Eh
Thermal correction to Enthalpy 0.284768 Eh
Thermal correction to Gibbs Free Energy 0.218014 Eh
Sum of electronic and zero-point Energies -1235.645905 Eh
Sum of electronic and thermal Energies -1235.627384 Eh
Sum of electronic and thermal Enthalpies -1235.626440 Eh
Sum of electronic and thermal Free Energies -1235.693194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9036 -5.1266 0.8624 7.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2578 -136.2534 -100.1054 -1.5578 -2.3192 7.1020

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