GENERAL INFO

Title: 000248343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2OS
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1278.26902070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6924 -1.5387 4.2426 4.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5462 -141.4660 -133.5815 -8.1650 9.9315 0.1046

JOB |

Energies

Energy Value Units
SCF Done: -1278.26903634 Eh
Zero-point correction 0.315600 Eh
Thermal correction to Energy 0.335976 Eh
Thermal correction to Enthalpy 0.336920 Eh
Thermal correction to Gibbs Free Energy 0.264235 Eh
Sum of electronic and zero-point Energies -1277.953437 Eh
Sum of electronic and thermal Energies -1277.933060 Eh
Sum of electronic and thermal Enthalpies -1277.932116 Eh
Sum of electronic and thermal Free Energies -1278.004801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6052 -4.3009 1.4681 4.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2024 -138.1625 -138.8369 -12.7840 2.2814 -3.6687

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