GENERAL INFO

Title: 000059851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 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: -1384.99530171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1894 -7.7219 -0.3880 7.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0441 -126.6171 -128.0407 18.1314 1.2880 1.1588

JOB |

Energies

Energy Value Units
SCF Done: -1384.99531078 Eh
Zero-point correction 0.235335 Eh
Thermal correction to Energy 0.256135 Eh
Thermal correction to Enthalpy 0.257080 Eh
Thermal correction to Gibbs Free Energy 0.182055 Eh
Sum of electronic and zero-point Energies -1384.759975 Eh
Sum of electronic and thermal Energies -1384.739175 Eh
Sum of electronic and thermal Enthalpies -1384.738231 Eh
Sum of electronic and thermal Free Energies -1384.813256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0419 7.7337 0.0434 7.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7408 -127.2697 -128.1572 18.0313 0.3718 -0.0241

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