GENERAL INFO

Title: 000001284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1333.25221058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9309 1.1098 -0.2280 2.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6833 -118.8591 -127.8647 12.6111 9.1789 -4.8229

JOB |

Energies

Energy Value Units
SCF Done: -1333.25220293 Eh
Zero-point correction 0.283563 Eh
Thermal correction to Energy 0.304871 Eh
Thermal correction to Enthalpy 0.305815 Eh
Thermal correction to Gibbs Free Energy 0.230091 Eh
Sum of electronic and zero-point Energies -1332.968640 Eh
Sum of electronic and thermal Energies -1332.947332 Eh
Sum of electronic and thermal Enthalpies -1332.946388 Eh
Sum of electronic and thermal Free Energies -1333.022112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9907 -0.9705 -0.3267 2.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8478 -121.2741 -127.4389 12.9409 -7.7891 6.0993

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