GENERAL INFO

Title: 000057141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36105
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: -1312.17370106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7130 -5.0232 0.8205 5.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6713 -134.1404 -124.4470 38.5237 0.7881 -3.9496

JOB |

Energies

Energy Value Units
SCF Done: -1312.17366851 Eh
Zero-point correction 0.276086 Eh
Thermal correction to Energy 0.296788 Eh
Thermal correction to Enthalpy 0.297732 Eh
Thermal correction to Gibbs Free Energy 0.222747 Eh
Sum of electronic and zero-point Energies -1311.897582 Eh
Sum of electronic and thermal Energies -1311.876881 Eh
Sum of electronic and thermal Enthalpies -1311.875936 Eh
Sum of electronic and thermal Free Energies -1311.950922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7122 -4.7945 1.7101 5.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0177 -135.6927 -123.5253 36.7599 -5.9235 -1.8251

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