GENERAL INFO

Title: 000275066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O7S
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: -1574.37839104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9016 -2.9883 -2.5584 4.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5587 -160.0599 -145.2799 -7.9821 8.4488 -12.8978

JOB |

Energies

Energy Value Units
SCF Done: -1574.37825317 Eh
Zero-point correction 0.270598 Eh
Thermal correction to Energy 0.294259 Eh
Thermal correction to Enthalpy 0.295203 Eh
Thermal correction to Gibbs Free Energy 0.212624 Eh
Sum of electronic and zero-point Energies -1574.107655 Eh
Sum of electronic and thermal Energies -1574.083994 Eh
Sum of electronic and thermal Enthalpies -1574.083050 Eh
Sum of electronic and thermal Free Energies -1574.165629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1290 -3.6364 1.1540 4.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6299 -166.2635 -136.0764 2.1508 5.7587 2.7872

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