GENERAL INFO

Title: 000144847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 2 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: -1013.07114822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3398 7.6539 -0.1615 7.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7529 -111.2981 -101.8437 -0.3910 -3.5013 0.5522

JOB |

Energies

Energy Value Units
SCF Done: -1013.07106706 Eh
Zero-point correction 0.299266 Eh
Thermal correction to Energy 0.316279 Eh
Thermal correction to Enthalpy 0.317224 Eh
Thermal correction to Gibbs Free Energy 0.254580 Eh
Sum of electronic and zero-point Energies -1012.771801 Eh
Sum of electronic and thermal Energies -1012.754788 Eh
Sum of electronic and thermal Enthalpies -1012.753843 Eh
Sum of electronic and thermal Free Energies -1012.816487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0385 -7.5123 -1.5160 7.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0814 -109.9230 -102.4126 -1.6960 3.7340 -2.8988

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