GENERAL INFO

Title: 000014984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3 O 6 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: -2030.96032559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2997 1.2949 1.6562 3.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2988 -186.1777 -166.4370 -31.3388 -26.3904 1.8439

JOB |

Energies

Energy Value Units
SCF Done: -2030.96031246 Eh
Zero-point correction 0.337811 Eh
Thermal correction to Energy 0.366387 Eh
Thermal correction to Enthalpy 0.367331 Eh
Thermal correction to Gibbs Free Energy 0.272772 Eh
Sum of electronic and zero-point Energies -2030.622501 Eh
Sum of electronic and thermal Energies -2030.593926 Eh
Sum of electronic and thermal Enthalpies -2030.592982 Eh
Sum of electronic and thermal Free Energies -2030.687540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3167 0.8471 1.8965 3.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9529 -184.4992 -168.6721 -22.5064 -33.0650 -3.7505

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