GENERAL INFO

Title: 000154137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 O 9 S 2
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: -2372.70743819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3599 10.1951 -1.6433 13.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6277 -215.6473 -214.3300 -1.2612 19.0956 14.7395

JOB |

Energies

Energy Value Units
SCF Done: -2372.70753275 Eh
Zero-point correction 0.410017 Eh
Thermal correction to Energy 0.444413 Eh
Thermal correction to Enthalpy 0.445357 Eh
Thermal correction to Gibbs Free Energy 0.341073 Eh
Sum of electronic and zero-point Energies -2372.297515 Eh
Sum of electronic and thermal Energies -2372.263119 Eh
Sum of electronic and thermal Enthalpies -2372.262175 Eh
Sum of electronic and thermal Free Energies -2372.366460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0111 1.7713 2.0310 13.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3061 -206.4273 -216.4042 -8.7461 4.4230 -23.5926

Report data Creative Commons License
This HTML file Creative Commons License