GENERAL INFO

Title: 000013304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1148.98482449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8183 1.2830 0.3040 2.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6769 -113.2404 -122.5673 -1.6433 -1.9653 -2.1155

JOB |

Energies

Energy Value Units
SCF Done: -1148.98478599 Eh
Zero-point correction 0.318888 Eh
Thermal correction to Energy 0.337474 Eh
Thermal correction to Enthalpy 0.338418 Eh
Thermal correction to Gibbs Free Energy 0.270731 Eh
Sum of electronic and zero-point Energies -1148.665898 Eh
Sum of electronic and thermal Energies -1148.647312 Eh
Sum of electronic and thermal Enthalpies -1148.646368 Eh
Sum of electronic and thermal Free Energies -1148.714055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0690 -0.7910 -0.3708 2.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2452 -114.5340 -122.6488 4.0601 1.2360 -2.3820

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