GENERAL INFO

Title: 000062764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -997.956486777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0078 0.5784 -0.7529 0.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7682 -105.4923 -102.2670 0.2550 -1.3334 0.9799

JOB |

Energies

Energy Value Units
SCF Done: -997.956476628 Eh
Zero-point correction 0.320385 Eh
Thermal correction to Energy 0.334873 Eh
Thermal correction to Enthalpy 0.335817 Eh
Thermal correction to Gibbs Free Energy 0.278784 Eh
Sum of electronic and zero-point Energies -997.636092 Eh
Sum of electronic and thermal Energies -997.621604 Eh
Sum of electronic and thermal Enthalpies -997.620659 Eh
Sum of electronic and thermal Free Energies -997.677693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1977 0.5869 0.7203 0.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2665 -105.1818 -101.8778 -1.0994 -1.3909 -0.3807

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