GENERAL INFO

Title: 000227003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143545
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: -1442.12804051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2065 -0.2643 -2.7650 5.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9515 -156.2857 -140.0810 13.4104 8.5337 -16.5533

JOB |

Energies

Energy Value Units
SCF Done: -1442.12803373 Eh
Zero-point correction 0.277456 Eh
Thermal correction to Energy 0.299952 Eh
Thermal correction to Enthalpy 0.300897 Eh
Thermal correction to Gibbs Free Energy 0.221100 Eh
Sum of electronic and zero-point Energies -1441.850577 Eh
Sum of electronic and thermal Energies -1441.828081 Eh
Sum of electronic and thermal Enthalpies -1441.827137 Eh
Sum of electronic and thermal Free Energies -1441.906933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2447 0.0155 2.7059 5.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9523 -150.7954 -145.1171 -12.7540 -11.2421 -17.6313

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