GENERAL INFO

Title: 000291692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26N2O9S
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: -1922.32420203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7080 0.9453 -0.0533 3.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.1367 -176.3249 -185.7943 -4.4837 1.5396 5.5092

JOB |

Energies

Energy Value Units
SCF Done: -1922.32410542 Eh
Zero-point correction 0.439535 Eh
Thermal correction to Energy 0.474332 Eh
Thermal correction to Enthalpy 0.475276 Eh
Thermal correction to Gibbs Free Energy 0.366043 Eh
Sum of electronic and zero-point Energies -1921.884570 Eh
Sum of electronic and thermal Energies -1921.849774 Eh
Sum of electronic and thermal Enthalpies -1921.848830 Eh
Sum of electronic and thermal Free Energies -1921.958063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3291 1.5016 -1.1428 3.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8701 -180.8438 -188.4161 13.4610 -12.3598 -2.2914

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