GENERAL INFO

Title: 000286813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O9S
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: -1804.55758988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8736 0.6015 4.5314 7.4428

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3671 -149.2720 -166.9901 16.8995 2.0337 -12.8461

JOB |

Energies

Energy Value Units
SCF Done: -1804.55758423 Eh
Zero-point correction 0.355977 Eh
Thermal correction to Energy 0.386622 Eh
Thermal correction to Enthalpy 0.387566 Eh
Thermal correction to Gibbs Free Energy 0.285301 Eh
Sum of electronic and zero-point Energies -1804.201607 Eh
Sum of electronic and thermal Energies -1804.170962 Eh
Sum of electronic and thermal Enthalpies -1804.170018 Eh
Sum of electronic and thermal Free Energies -1804.272283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5570 -1.0593 4.8356 7.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3970 -152.8196 -170.3617 17.6708 -2.5141 11.2896

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