GENERAL INFO

Title: 000203335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -1150.43342001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4577 3.7022 0.6363 4.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2390 -139.3567 -117.4063 -1.9660 -3.2951 5.5987

JOB |

Energies

Energy Value Units
SCF Done: -1150.43342791 Eh
Zero-point correction 0.357046 Eh
Thermal correction to Energy 0.376385 Eh
Thermal correction to Enthalpy 0.377329 Eh
Thermal correction to Gibbs Free Energy 0.308003 Eh
Sum of electronic and zero-point Energies -1150.076382 Eh
Sum of electronic and thermal Energies -1150.057043 Eh
Sum of electronic and thermal Enthalpies -1150.056099 Eh
Sum of electronic and thermal Free Energies -1150.125425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9739 -3.4255 0.7755 4.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7534 -138.0269 -116.1886 -2.7505 2.4372 -4.5605

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