GENERAL INFO

Title: 000107392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1 S 1
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: -1226.30101928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4470 0.1649 -0.9385 1.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2602 -128.8726 -139.2181 -6.5933 2.3794 0.3702

JOB |

Energies

Energy Value Units
SCF Done: -1226.30098724 Eh
Zero-point correction 0.354410 Eh
Thermal correction to Energy 0.373449 Eh
Thermal correction to Enthalpy 0.374393 Eh
Thermal correction to Gibbs Free Energy 0.306831 Eh
Sum of electronic and zero-point Energies -1225.946577 Eh
Sum of electronic and thermal Energies -1225.927539 Eh
Sum of electronic and thermal Enthalpies -1225.926595 Eh
Sum of electronic and thermal Free Energies -1225.994156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4333 0.4042 -0.8853 1.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8560 -127.4276 -139.0751 -6.6362 1.8023 1.1147

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