GENERAL INFO

Title: 000036552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 3 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: -2105.06624899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4674 -1.5846 -5.2356 7.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3026 -182.7384 -172.0561 17.4539 -5.8776 -4.7495

JOB |

Energies

Energy Value Units
SCF Done: -2105.06616486 Eh
Zero-point correction 0.322100 Eh
Thermal correction to Energy 0.349754 Eh
Thermal correction to Enthalpy 0.350698 Eh
Thermal correction to Gibbs Free Energy 0.260590 Eh
Sum of electronic and zero-point Energies -2104.744065 Eh
Sum of electronic and thermal Energies -2104.716411 Eh
Sum of electronic and thermal Enthalpies -2104.715467 Eh
Sum of electronic and thermal Free Energies -2104.805575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6066 4.7308 4.0266 7.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9177 -184.2395 -167.3287 -8.9482 16.4226 2.2684

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