GENERAL INFO

Title: 000129431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -1292.65292174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1130 4.0495 1.1013 5.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9354 -130.4739 -118.6088 -21.4398 2.1151 -1.4731

JOB |

Energies

Energy Value Units
SCF Done: -1292.65290375 Eh
Zero-point correction 0.233379 Eh
Thermal correction to Energy 0.252466 Eh
Thermal correction to Enthalpy 0.253410 Eh
Thermal correction to Gibbs Free Energy 0.183408 Eh
Sum of electronic and zero-point Energies -1292.419525 Eh
Sum of electronic and thermal Energies -1292.400438 Eh
Sum of electronic and thermal Enthalpies -1292.399494 Eh
Sum of electronic and thermal Free Energies -1292.469496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3959 -3.5876 -1.7011 5.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5837 -125.6897 -119.0912 20.4627 1.3066 -1.9715

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