GENERAL INFO

Title: 000256155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N3O4S
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: -1558.94218565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6404 -0.5646 -2.8455 4.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7512 -150.0238 -150.8116 2.7228 4.1987 -6.2334

JOB |

Energies

Energy Value Units
SCF Done: -1558.94219804 Eh
Zero-point correction 0.344477 Eh
Thermal correction to Energy 0.369545 Eh
Thermal correction to Enthalpy 0.370490 Eh
Thermal correction to Gibbs Free Energy 0.286514 Eh
Sum of electronic and zero-point Energies -1558.597721 Eh
Sum of electronic and thermal Energies -1558.572653 Eh
Sum of electronic and thermal Enthalpies -1558.571709 Eh
Sum of electronic and thermal Free Energies -1558.655684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9132 -2.1364 -1.3363 4.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0285 -143.7265 -157.9866 -2.0918 1.8269 0.6402

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