GENERAL INFO

Title: 000283956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O4S
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: -1234.76602580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3663 -0.2776 -0.8973 5.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3039 -119.1011 -103.8266 2.5796 2.5918 -2.9300

JOB |

Energies

Energy Value Units
SCF Done: -1234.76603913 Eh
Zero-point correction 0.234651 Eh
Thermal correction to Energy 0.255677 Eh
Thermal correction to Enthalpy 0.256621 Eh
Thermal correction to Gibbs Free Energy 0.182129 Eh
Sum of electronic and zero-point Energies -1234.531388 Eh
Sum of electronic and thermal Energies -1234.510362 Eh
Sum of electronic and thermal Enthalpies -1234.509418 Eh
Sum of electronic and thermal Free Energies -1234.583910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3473 0.9274 0.4728 5.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1069 -103.7151 -118.5628 -2.2492 2.3828 -1.7235

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