GENERAL INFO

Title: 000286638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N3O7S
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: -1744.93922771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7680 -1.1660 2.2982 12.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0095 -193.4641 -173.7812 30.2496 4.1452 -2.6600

JOB |

Energies

Energy Value Units
SCF Done: -1744.93922946 Eh
Zero-point correction 0.324575 Eh
Thermal correction to Energy 0.352259 Eh
Thermal correction to Enthalpy 0.353203 Eh
Thermal correction to Gibbs Free Energy 0.259384 Eh
Sum of electronic and zero-point Energies -1744.614655 Eh
Sum of electronic and thermal Energies -1744.586971 Eh
Sum of electronic and thermal Enthalpies -1744.586027 Eh
Sum of electronic and thermal Free Energies -1744.679846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0278 0.6330 -0.2730 12.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0450 -188.8737 -176.4721 -32.6924 -2.1614 -9.0139

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