GENERAL INFO

Title: 000229216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3O4S
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: -1442.12553038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2732 5.4691 2.4532 6.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9171 -141.6377 -142.1043 0.9725 0.8748 -0.4774

JOB |

Energies

Energy Value Units
SCF Done: -1442.12545591 Eh
Zero-point correction 0.276997 Eh
Thermal correction to Energy 0.299643 Eh
Thermal correction to Enthalpy 0.300588 Eh
Thermal correction to Gibbs Free Energy 0.219368 Eh
Sum of electronic and zero-point Energies -1441.848459 Eh
Sum of electronic and thermal Energies -1441.825813 Eh
Sum of electronic and thermal Enthalpies -1441.824868 Eh
Sum of electronic and thermal Free Energies -1441.906088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8071 -0.1712 -1.5013 6.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2138 -165.7404 -142.1814 1.4594 -0.0982 2.4508

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