GENERAL INFO

Title: 000217555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27NS
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: -1001.56123499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3437 -1.5307 1.2515 2.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4528 -106.1453 -113.7117 10.3205 -9.8725 1.6951

JOB |

Energies

Energy Value Units
SCF Done: -1001.56115509 Eh
Zero-point correction 0.386486 Eh
Thermal correction to Energy 0.404299 Eh
Thermal correction to Enthalpy 0.405244 Eh
Thermal correction to Gibbs Free Energy 0.336499 Eh
Sum of electronic and zero-point Energies -1001.174670 Eh
Sum of electronic and thermal Energies -1001.156856 Eh
Sum of electronic and thermal Enthalpies -1001.155911 Eh
Sum of electronic and thermal Free Energies -1001.224656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3969 1.6360 -1.0432 2.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3187 -106.1488 -112.4801 -10.5699 7.9724 1.7454

Report data Creative Commons License
This HTML file Creative Commons License