GENERAL INFO

Title: 000071248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1312.08959963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9677 3.9600 2.6052 6.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6640 -138.2229 -129.4222 -9.5513 -7.6196 3.7295

JOB |

Energies

Energy Value Units
SCF Done: -1312.08958810 Eh
Zero-point correction 0.274803 Eh
Thermal correction to Energy 0.295586 Eh
Thermal correction to Enthalpy 0.296530 Eh
Thermal correction to Gibbs Free Energy 0.221753 Eh
Sum of electronic and zero-point Energies -1311.814785 Eh
Sum of electronic and thermal Energies -1311.794002 Eh
Sum of electronic and thermal Enthalpies -1311.793058 Eh
Sum of electronic and thermal Free Energies -1311.867836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5264 4.1756 -2.8886 6.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4879 -139.3151 -130.4860 4.5528 -5.0900 -2.3676

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