GENERAL INFO

Title: 000065983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 5 O 6 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: -2178.57493772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2160 3.5723 -2.2594 4.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7180 -180.2164 -182.5630 -30.5380 -28.8253 1.8922

JOB |

Energies

Energy Value Units
SCF Done: -2178.57484213 Eh
Zero-point correction 0.357553 Eh
Thermal correction to Energy 0.388349 Eh
Thermal correction to Enthalpy 0.389293 Eh
Thermal correction to Gibbs Free Energy 0.290755 Eh
Sum of electronic and zero-point Energies -2178.217289 Eh
Sum of electronic and thermal Energies -2178.186493 Eh
Sum of electronic and thermal Enthalpies -2178.185549 Eh
Sum of electronic and thermal Free Energies -2178.284087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2003 -4.2307 -0.0604 4.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1153 -182.9198 -186.5580 -11.4784 37.3645 0.0241

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