GENERAL INFO

Title: 000194059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1746.56766109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7471 0.0601 -1.9889 2.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9075 -171.9151 -161.1276 -3.4630 7.8118 6.6792

JOB |

Energies

Energy Value Units
SCF Done: -1746.56765799 Eh
Zero-point correction 0.365020 Eh
Thermal correction to Energy 0.393542 Eh
Thermal correction to Enthalpy 0.394486 Eh
Thermal correction to Gibbs Free Energy 0.305618 Eh
Sum of electronic and zero-point Energies -1746.202638 Eh
Sum of electronic and thermal Energies -1746.174116 Eh
Sum of electronic and thermal Enthalpies -1746.173172 Eh
Sum of electronic and thermal Free Energies -1746.262039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1780 0.8046 -1.9588 2.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4890 -150.3055 -162.9836 7.2884 5.6348 -8.6520

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