GENERAL INFO

Title: 000040117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -1557.94702506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4316 -1.9062 -1.5498 4.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7492 -152.3283 -150.5676 7.3120 -14.2270 6.9600

JOB |

Energies

Energy Value Units
SCF Done: -1557.94706487 Eh
Zero-point correction 0.336544 Eh
Thermal correction to Energy 0.361058 Eh
Thermal correction to Enthalpy 0.362002 Eh
Thermal correction to Gibbs Free Energy 0.281544 Eh
Sum of electronic and zero-point Energies -1557.610521 Eh
Sum of electronic and thermal Energies -1557.586007 Eh
Sum of electronic and thermal Enthalpies -1557.585063 Eh
Sum of electronic and thermal Free Energies -1557.665521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4160 -2.1606 1.2110 4.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4337 -149.9151 -155.5779 -2.1409 -15.1731 -6.5560

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