GENERAL INFO

Title: 000099438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 4 S 1
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: -1235.94813944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5904 -3.1366 3.9582 5.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9659 -111.8781 -123.5617 -18.6010 -20.7760 0.5764

JOB |

Energies

Energy Value Units
SCF Done: -1235.94814472 Eh
Zero-point correction 0.260303 Eh
Thermal correction to Energy 0.281110 Eh
Thermal correction to Enthalpy 0.282054 Eh
Thermal correction to Gibbs Free Energy 0.207660 Eh
Sum of electronic and zero-point Energies -1235.687841 Eh
Sum of electronic and thermal Energies -1235.667035 Eh
Sum of electronic and thermal Enthalpies -1235.666091 Eh
Sum of electronic and thermal Free Energies -1235.740485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5676 3.3533 -3.7918 5.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8489 -111.5317 -122.8559 18.8076 20.4436 1.0693

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