GENERAL INFO

Title: 000209615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 O 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: -1149.23478901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2807 1.1843 2.6436 2.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3305 -108.9435 -126.4545 -2.5279 -2.1388 -9.5363

JOB |

Energies

Energy Value Units
SCF Done: -1149.23475449 Eh
Zero-point correction 0.332285 Eh
Thermal correction to Energy 0.352006 Eh
Thermal correction to Enthalpy 0.352950 Eh
Thermal correction to Gibbs Free Energy 0.281300 Eh
Sum of electronic and zero-point Energies -1148.902469 Eh
Sum of electronic and thermal Energies -1148.882749 Eh
Sum of electronic and thermal Enthalpies -1148.881804 Eh
Sum of electronic and thermal Free Energies -1148.953455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4541 1.5103 2.4460 2.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5343 -111.8554 -123.0545 -3.4599 -1.6719 -11.2136

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