GENERAL INFO

Title: 000004822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -1187.04107499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7738 -0.3508 -1.7570 2.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5165 -117.5178 -129.8978 -0.6070 4.8398 -0.2758

JOB |

Energies

Energy Value Units
SCF Done: -1187.04105730 Eh
Zero-point correction 0.326070 Eh
Thermal correction to Energy 0.344036 Eh
Thermal correction to Enthalpy 0.344980 Eh
Thermal correction to Gibbs Free Energy 0.280313 Eh
Sum of electronic and zero-point Energies -1186.714987 Eh
Sum of electronic and thermal Energies -1186.697021 Eh
Sum of electronic and thermal Enthalpies -1186.696077 Eh
Sum of electronic and thermal Free Energies -1186.760744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8145 -0.2685 -1.7296 2.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6944 -117.4766 -129.6694 -0.4676 4.7684 -0.4015

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