GENERAL INFO

Title: 000295797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O2S
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: -1332.59746779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7010 3.3443 0.1916 3.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4355 -146.7872 -130.8307 -9.4364 4.3683 0.8128

JOB |

Energies

Energy Value Units
SCF Done: -1332.59737710 Eh
Zero-point correction 0.323992 Eh
Thermal correction to Energy 0.346356 Eh
Thermal correction to Enthalpy 0.347300 Eh
Thermal correction to Gibbs Free Energy 0.268473 Eh
Sum of electronic and zero-point Energies -1332.273385 Eh
Sum of electronic and thermal Energies -1332.251021 Eh
Sum of electronic and thermal Enthalpies -1332.250077 Eh
Sum of electronic and thermal Free Energies -1332.328904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2033 -3.0261 1.0515 3.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8007 -141.1118 -131.8063 -13.7582 -0.6328 3.1227

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