GENERAL INFO

Title: 000110143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 O 10 S 3
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: -2807.60674204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2464 -0.7372 2.2215 11.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2277 -259.1938 -214.0322 51.8811 7.9282 14.2592

JOB |

Energies

Energy Value Units
SCF Done: -2807.60663972 Eh
Zero-point correction 0.403101 Eh
Thermal correction to Energy 0.441728 Eh
Thermal correction to Enthalpy 0.442672 Eh
Thermal correction to Gibbs Free Energy 0.319609 Eh
Sum of electronic and zero-point Energies -2807.203539 Eh
Sum of electronic and thermal Energies -2807.164912 Eh
Sum of electronic and thermal Enthalpies -2807.163967 Eh
Sum of electronic and thermal Free Energies -2807.287031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2052 -0.9824 -2.3311 11.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.3657 -247.5212 -219.1822 -57.4932 -2.3100 -19.5978

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