GENERAL INFO

Title: 000060895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3 O 8 S 1
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: -1784.65944304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2026 -2.1875 -0.0554 2.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4100 -174.6448 -174.2789 -2.3787 -30.6514 -4.2819

JOB |

Energies

Energy Value Units
SCF Done: -1784.65930508 Eh
Zero-point correction 0.369635 Eh
Thermal correction to Energy 0.399844 Eh
Thermal correction to Enthalpy 0.400789 Eh
Thermal correction to Gibbs Free Energy 0.301550 Eh
Sum of electronic and zero-point Energies -1784.289670 Eh
Sum of electronic and thermal Energies -1784.259461 Eh
Sum of electronic and thermal Enthalpies -1784.258516 Eh
Sum of electronic and thermal Free Energies -1784.357755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0342 2.1969 -0.0118 2.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2249 -174.6307 -171.8999 5.6061 31.7426 -1.5072

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