GENERAL INFO

Title: 000100228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 5 O 6 S 1
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: -1779.26583204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9987 -4.4543 -6.9753 8.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8000 -195.3285 -170.9954 21.7599 -6.5784 -7.9320

JOB |

Energies

Energy Value Units
SCF Done: -1779.26592649 Eh
Zero-point correction 0.335722 Eh
Thermal correction to Energy 0.361929 Eh
Thermal correction to Enthalpy 0.362873 Eh
Thermal correction to Gibbs Free Energy 0.274640 Eh
Sum of electronic and zero-point Energies -1778.930204 Eh
Sum of electronic and thermal Energies -1778.903997 Eh
Sum of electronic and thermal Enthalpies -1778.903053 Eh
Sum of electronic and thermal Free Energies -1778.991287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3697 -7.0462 -4.0613 8.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0393 -195.2912 -170.5833 17.1040 -16.3151 5.3914

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