GENERAL INFO

Title: 000238657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O7S
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: -1655.28478276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7176 -1.2340 0.4995 9.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2726 -164.7737 -155.0489 2.5456 -2.3141 2.7122

JOB |

Energies

Energy Value Units
SCF Done: -1655.28474254 Eh
Zero-point correction 0.370542 Eh
Thermal correction to Energy 0.398810 Eh
Thermal correction to Enthalpy 0.399754 Eh
Thermal correction to Gibbs Free Energy 0.307869 Eh
Sum of electronic and zero-point Energies -1654.914200 Eh
Sum of electronic and thermal Energies -1654.885933 Eh
Sum of electronic and thermal Enthalpies -1654.884988 Eh
Sum of electronic and thermal Free Energies -1654.976874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5928 1.9352 0.6704 9.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4696 -164.8691 -154.1922 4.0591 2.4271 -0.5249

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