GENERAL INFO

Title: 000276703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2OS
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: -1278.23859429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9596 -0.0942 -1.0274 2.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0898 -126.2114 -137.7153 -0.4810 -7.3763 0.7371

JOB |

Energies

Energy Value Units
SCF Done: -1278.23848034 Eh
Zero-point correction 0.314393 Eh
Thermal correction to Energy 0.334685 Eh
Thermal correction to Enthalpy 0.335630 Eh
Thermal correction to Gibbs Free Energy 0.261798 Eh
Sum of electronic and zero-point Energies -1277.924088 Eh
Sum of electronic and thermal Energies -1277.903795 Eh
Sum of electronic and thermal Enthalpies -1277.902851 Eh
Sum of electronic and thermal Free Energies -1277.976683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9399 0.4854 -0.9505 2.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4520 -126.1975 -137.2805 -0.2666 8.2073 0.5206

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