GENERAL INFO

Title: 000269720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2S
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: -1204.29849442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0237 3.5503 -1.5593 4.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8359 -133.3620 -129.3072 16.3212 -3.9455 7.6043

JOB |

Energies

Energy Value Units
SCF Done: -1204.29849928 Eh
Zero-point correction 0.337144 Eh
Thermal correction to Energy 0.355571 Eh
Thermal correction to Enthalpy 0.356515 Eh
Thermal correction to Gibbs Free Energy 0.288714 Eh
Sum of electronic and zero-point Energies -1203.961355 Eh
Sum of electronic and thermal Energies -1203.942928 Eh
Sum of electronic and thermal Enthalpies -1203.941984 Eh
Sum of electronic and thermal Free Energies -1204.009785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1037 -3.5403 1.5268 4.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1292 -132.0307 -128.8020 -15.9892 3.4361 6.4963

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