GENERAL INFO

Title: 000214457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N3O3S
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: -1483.65812577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7404 2.8556 -4.7282 7.2789

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0066 -148.8863 -154.3626 0.6762 13.3445 13.4985

JOB |

Energies

Energy Value Units
SCF Done: -1483.65809373 Eh
Zero-point correction 0.336677 Eh
Thermal correction to Energy 0.361190 Eh
Thermal correction to Enthalpy 0.362134 Eh
Thermal correction to Gibbs Free Energy 0.281152 Eh
Sum of electronic and zero-point Energies -1483.321417 Eh
Sum of electronic and thermal Energies -1483.296904 Eh
Sum of electronic and thermal Enthalpies -1483.295960 Eh
Sum of electronic and thermal Free Energies -1483.376942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1074 3.3362 -5.6740 7.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9789 -148.5509 -154.1476 10.0915 15.3685 4.4501

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