GENERAL INFO

Title: 000218546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21IN2OS
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: -1139.21915744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3612 -1.9731 1.4822 2.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9346 -132.2037 -143.9280 -4.0671 17.2111 1.7708

JOB |

Energies

Energy Value Units
SCF Done: -1139.21900923 Eh
Zero-point correction 0.328973 Eh
Thermal correction to Energy 0.348774 Eh
Thermal correction to Enthalpy 0.349718 Eh
Thermal correction to Gibbs Free Energy 0.275491 Eh
Sum of electronic and zero-point Energies -1138.890036 Eh
Sum of electronic and thermal Energies -1138.870235 Eh
Sum of electronic and thermal Enthalpies -1138.869291 Eh
Sum of electronic and thermal Free Energies -1138.943518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3957 1.7783 -1.7036 2.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3438 -131.7495 -142.8862 5.8317 -19.9902 0.6608

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