GENERAL INFO

Title: 000108708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1072.87579033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9790 -0.9696 -0.1635 1.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4426 -124.2495 -103.0039 3.9427 1.7715 -1.6473

JOB |

Energies

Energy Value Units
SCF Done: -1072.87572712 Eh
Zero-point correction 0.304412 Eh
Thermal correction to Energy 0.322208 Eh
Thermal correction to Enthalpy 0.323152 Eh
Thermal correction to Gibbs Free Energy 0.254450 Eh
Sum of electronic and zero-point Energies -1072.571315 Eh
Sum of electronic and thermal Energies -1072.553519 Eh
Sum of electronic and thermal Enthalpies -1072.552575 Eh
Sum of electronic and thermal Free Energies -1072.621277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1360 -0.7454 0.2814 1.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5948 -121.5649 -103.5501 -5.1958 3.1290 2.0963

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