GENERAL INFO

Title: 000223937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O4S
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: -1444.51510789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7339 4.3347 1.7546 8.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0523 -159.1549 -149.5090 -11.3404 6.1386 14.1890

JOB |

Energies

Energy Value Units
SCF Done: -1444.51519401 Eh
Zero-point correction 0.320221 Eh
Thermal correction to Energy 0.344269 Eh
Thermal correction to Enthalpy 0.345213 Eh
Thermal correction to Gibbs Free Energy 0.263663 Eh
Sum of electronic and zero-point Energies -1444.194973 Eh
Sum of electronic and thermal Energies -1444.170925 Eh
Sum of electronic and thermal Enthalpies -1444.169981 Eh
Sum of electronic and thermal Free Energies -1444.251531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8692 -1.6978 -1.5502 8.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7175 -166.3778 -144.7385 10.3770 6.0184 -10.8647

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