GENERAL INFO

Title: 000155698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 6 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: -1443.94708928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4729 -0.4582 0.5246 1.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8377 -125.7066 -146.0017 29.8506 5.9389 -8.3858

JOB |

Energies

Energy Value Units
SCF Done: -1443.94707102 Eh
Zero-point correction 0.247439 Eh
Thermal correction to Energy 0.270101 Eh
Thermal correction to Enthalpy 0.271046 Eh
Thermal correction to Gibbs Free Energy 0.192955 Eh
Sum of electronic and zero-point Energies -1443.699632 Eh
Sum of electronic and thermal Energies -1443.676970 Eh
Sum of electronic and thermal Enthalpies -1443.676025 Eh
Sum of electronic and thermal Free Energies -1443.754116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4740 -0.4423 0.5353 1.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6361 -126.2630 -145.2053 30.0563 4.6891 -8.9769

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