GENERAL INFO

Title: 000276160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172774
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: -1574.37775172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0126 5.7570 3.5070 7.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3589 -165.5421 -140.4342 -2.9482 -2.3998 -15.2677

JOB |

Energies

Energy Value Units
SCF Done: -1574.37777064 Eh
Zero-point correction 0.270802 Eh
Thermal correction to Energy 0.294252 Eh
Thermal correction to Enthalpy 0.295197 Eh
Thermal correction to Gibbs Free Energy 0.214199 Eh
Sum of electronic and zero-point Energies -1574.106969 Eh
Sum of electronic and thermal Energies -1574.083518 Eh
Sum of electronic and thermal Enthalpies -1574.082574 Eh
Sum of electronic and thermal Free Energies -1574.163572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6576 -6.4720 -0.7347 7.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1943 -170.5548 -135.0317 -2.4591 -0.3937 -7.9409

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