GENERAL INFO

Title: 000113653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 N 3 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: -995.566166734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3633 -1.3442 -1.8069 2.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7661 -103.4744 -102.3644 -5.9112 1.5828 -6.1898

JOB |

Energies

Energy Value Units
SCF Done: -995.566227585 Eh
Zero-point correction 0.352465 Eh
Thermal correction to Energy 0.373358 Eh
Thermal correction to Enthalpy 0.374302 Eh
Thermal correction to Gibbs Free Energy 0.299529 Eh
Sum of electronic and zero-point Energies -995.213763 Eh
Sum of electronic and thermal Energies -995.192870 Eh
Sum of electronic and thermal Enthalpies -995.191926 Eh
Sum of electronic and thermal Free Energies -995.266699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5700 1.7389 1.2006 2.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2960 -108.9732 -98.6785 3.3558 -4.7081 -1.5830

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