GENERAL INFO

Title: 000171758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 7 S 2
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: -2050.97968158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0262 0.7710 -2.2540 3.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4066 -157.7719 -175.9088 -24.9853 -7.4025 3.6079

JOB |

Energies

Energy Value Units
SCF Done: -2050.97970786 Eh
Zero-point correction 0.326984 Eh
Thermal correction to Energy 0.355060 Eh
Thermal correction to Enthalpy 0.356004 Eh
Thermal correction to Gibbs Free Energy 0.264623 Eh
Sum of electronic and zero-point Energies -2050.652724 Eh
Sum of electronic and thermal Energies -2050.624648 Eh
Sum of electronic and thermal Enthalpies -2050.623704 Eh
Sum of electronic and thermal Free Energies -2050.715085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8191 -0.9777 2.3493 3.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3230 -154.1883 -176.7805 23.6484 7.0124 3.7051

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