GENERAL INFO

Title: 000215481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23N3O4S
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: -1485.07014319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7212 8.2947 -1.8441 9.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8259 -141.8294 -143.8301 7.5407 -13.3026 14.6024

JOB |

Energies

Energy Value Units
SCF Done: -1485.07014155 Eh
Zero-point correction 0.379138 Eh
Thermal correction to Energy 0.403256 Eh
Thermal correction to Enthalpy 0.404200 Eh
Thermal correction to Gibbs Free Energy 0.322580 Eh
Sum of electronic and zero-point Energies -1484.691003 Eh
Sum of electronic and thermal Energies -1484.666886 Eh
Sum of electronic and thermal Enthalpies -1484.665942 Eh
Sum of electronic and thermal Free Energies -1484.747561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6944 7.2825 4.4079 9.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8978 -133.2271 -153.3618 -0.6220 -14.9194 -11.3812

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