GENERAL INFO

Title: 000126078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 5 S 3
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: -2089.87841670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1884 6.4346 -2.3227 8.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8269 -138.8386 -149.1000 10.8346 28.8732 -8.3047

JOB |

Energies

Energy Value Units
SCF Done: -2089.87845322 Eh
Zero-point correction 0.258735 Eh
Thermal correction to Energy 0.281592 Eh
Thermal correction to Enthalpy 0.282537 Eh
Thermal correction to Gibbs Free Energy 0.203827 Eh
Sum of electronic and zero-point Energies -2089.619719 Eh
Sum of electronic and thermal Energies -2089.596861 Eh
Sum of electronic and thermal Enthalpies -2089.595917 Eh
Sum of electronic and thermal Free Energies -2089.674626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4589 -6.6796 -2.7850 8.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1944 -138.3283 -146.8001 12.9771 -27.6270 5.4095

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