GENERAL INFO

Title: 000157592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 7 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: -1500.76243314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9249 -4.0198 0.0739 4.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2905 -129.4712 -135.4765 10.2891 -0.0755 -6.0848

JOB |

Energies

Energy Value Units
SCF Done: -1500.76238992 Eh
Zero-point correction 0.305408 Eh
Thermal correction to Energy 0.328791 Eh
Thermal correction to Enthalpy 0.329735 Eh
Thermal correction to Gibbs Free Energy 0.251398 Eh
Sum of electronic and zero-point Energies -1500.456982 Eh
Sum of electronic and thermal Energies -1500.433599 Eh
Sum of electronic and thermal Enthalpies -1500.432655 Eh
Sum of electronic and thermal Free Energies -1500.510992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6710 -4.1926 -0.0815 4.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2195 -128.3358 -136.2510 8.9630 1.1832 -5.9600

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