GENERAL INFO

Title: 000092559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 4 O 11 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: -2973.68409482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6894 11.1127 1.6154 11.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.2306 -216.9915 -246.2641 4.1477 14.6931 -20.3795

JOB |

Energies

Energy Value Units
SCF Done: -2973.68408206 Eh
Zero-point correction 0.383346 Eh
Thermal correction to Energy 0.423693 Eh
Thermal correction to Enthalpy 0.424637 Eh
Thermal correction to Gibbs Free Energy 0.301012 Eh
Sum of electronic and zero-point Energies -2973.300736 Eh
Sum of electronic and thermal Energies -2973.260389 Eh
Sum of electronic and thermal Enthalpies -2973.259445 Eh
Sum of electronic and thermal Free Energies -2973.383070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8032 -10.9997 -0.3366 11.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.2528 -213.1220 -240.8390 -1.1571 -20.4027 22.9616

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