GENERAL INFO

Title: 000224803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23N3S
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: -1184.65877260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5428 0.9412 0.6544 1.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8295 -123.9984 -133.5046 8.8438 -0.9855 -1.7342

JOB |

Energies

Energy Value Units
SCF Done: -1184.65871258 Eh
Zero-point correction 0.361141 Eh
Thermal correction to Energy 0.382409 Eh
Thermal correction to Enthalpy 0.383353 Eh
Thermal correction to Gibbs Free Energy 0.308325 Eh
Sum of electronic and zero-point Energies -1184.297571 Eh
Sum of electronic and thermal Energies -1184.276304 Eh
Sum of electronic and thermal Enthalpies -1184.275359 Eh
Sum of electronic and thermal Free Energies -1184.350387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5657 0.8053 0.7997 1.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3802 -123.0493 -134.0383 9.5562 -1.2401 -0.2718

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