GENERAL INFO

Title: 000180281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 5 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: -1254.80666519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8076 -1.7805 1.8054 2.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8600 -120.0162 -103.4945 8.0193 -10.3124 -1.6845

JOB |

Energies

Energy Value Units
SCF Done: -1254.80652235 Eh
Zero-point correction 0.229768 Eh
Thermal correction to Energy 0.247559 Eh
Thermal correction to Enthalpy 0.248503 Eh
Thermal correction to Gibbs Free Energy 0.182415 Eh
Sum of electronic and zero-point Energies -1254.576754 Eh
Sum of electronic and thermal Energies -1254.558964 Eh
Sum of electronic and thermal Enthalpies -1254.558019 Eh
Sum of electronic and thermal Free Energies -1254.624108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6319 -1.0443 2.3649 2.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9647 -119.5411 -105.9391 3.6274 -12.9957 5.3123

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