GENERAL INFO

Title: 000280410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O2S
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: -1202.13919111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2690 1.8408 0.4065 5.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8995 -97.4091 -119.2461 12.6966 3.3153 -5.7536

JOB |

Energies

Energy Value Units
SCF Done: -1202.13913285 Eh
Zero-point correction 0.311378 Eh
Thermal correction to Energy 0.332752 Eh
Thermal correction to Enthalpy 0.333696 Eh
Thermal correction to Gibbs Free Energy 0.256719 Eh
Sum of electronic and zero-point Energies -1201.827755 Eh
Sum of electronic and thermal Energies -1201.806381 Eh
Sum of electronic and thermal Enthalpies -1201.805437 Eh
Sum of electronic and thermal Free Energies -1201.882414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1959 4.5679 -0.4868 5.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5981 -124.0192 -120.1249 -25.4994 1.8321 5.3449

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