GENERAL INFO

Title: 000208075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -918.496056990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8688 1.6614 -0.4619 3.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5150 -90.0837 -83.0389 5.1552 2.9572 3.7385

JOB |

Energies

Energy Value Units
SCF Done: -918.496028655 Eh
Zero-point correction 0.252128 Eh
Thermal correction to Energy 0.266899 Eh
Thermal correction to Enthalpy 0.267843 Eh
Thermal correction to Gibbs Free Energy 0.209226 Eh
Sum of electronic and zero-point Energies -918.243900 Eh
Sum of electronic and thermal Energies -918.229129 Eh
Sum of electronic and thermal Enthalpies -918.228185 Eh
Sum of electronic and thermal Free Energies -918.286803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0591 -1.7637 -1.9631 3.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5221 -87.2435 -91.0951 3.9526 -1.4035 -5.8519

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