GENERAL INFO

Title: 000077805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1178.56920558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6539 -0.0571 -0.9738 13.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2671 -84.2738 -106.1960 13.0292 -13.2417 0.9667

JOB |

Energies

Energy Value Units
SCF Done: -1178.56918962 Eh
Zero-point correction 0.213458 Eh
Thermal correction to Energy 0.230612 Eh
Thermal correction to Enthalpy 0.231556 Eh
Thermal correction to Gibbs Free Energy 0.165989 Eh
Sum of electronic and zero-point Energies -1178.355731 Eh
Sum of electronic and thermal Energies -1178.338578 Eh
Sum of electronic and thermal Enthalpies -1178.337634 Eh
Sum of electronic and thermal Free Energies -1178.403200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6871 0.0370 0.8612 14.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2660 -84.2597 -106.1575 -14.1394 -12.0377 -2.6960

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