GENERAL INFO

Title: 000002610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 3 O 5 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: -1556.80590116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2914 -0.9667 2.6019 2.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2442 -169.0038 -143.9631 -7.0338 -8.8748 9.5216

JOB |

Energies

Energy Value Units
SCF Done: -1556.80591659 Eh
Zero-point correction 0.313814 Eh
Thermal correction to Energy 0.338247 Eh
Thermal correction to Enthalpy 0.339191 Eh
Thermal correction to Gibbs Free Energy 0.256448 Eh
Sum of electronic and zero-point Energies -1556.492103 Eh
Sum of electronic and thermal Energies -1556.467670 Eh
Sum of electronic and thermal Enthalpies -1556.466726 Eh
Sum of electronic and thermal Free Energies -1556.549469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0459 0.2368 2.7811 2.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9064 -161.9414 -148.5595 -8.3676 7.6688 -14.8388

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