GENERAL INFO

Title: 000130034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 7 O 3 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: -1588.44026346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9295 7.5079 0.1002 8.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6897 -156.1734 -162.2006 -32.7704 -16.0368 3.9761

JOB |

Energies

Energy Value Units
SCF Done: -1588.44024335 Eh
Zero-point correction 0.342626 Eh
Thermal correction to Energy 0.369042 Eh
Thermal correction to Enthalpy 0.369986 Eh
Thermal correction to Gibbs Free Energy 0.280165 Eh
Sum of electronic and zero-point Energies -1588.097617 Eh
Sum of electronic and thermal Energies -1588.071201 Eh
Sum of electronic and thermal Enthalpies -1588.070257 Eh
Sum of electronic and thermal Free Energies -1588.160078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7969 7.5390 -0.5555 8.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5369 -156.3783 -163.4445 -31.8585 -10.6791 2.6342

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