GENERAL INFO

Title: 000223363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H29NOS
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: -1192.05409220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0643 -0.6227 -0.3965 0.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8736 -129.1441 -133.2943 -3.2578 0.3250 3.1652

JOB |

Energies

Energy Value Units
SCF Done: -1192.05411844 Eh
Zero-point correction 0.426981 Eh
Thermal correction to Energy 0.450146 Eh
Thermal correction to Enthalpy 0.451090 Eh
Thermal correction to Gibbs Free Energy 0.370629 Eh
Sum of electronic and zero-point Energies -1191.627138 Eh
Sum of electronic and thermal Energies -1191.603973 Eh
Sum of electronic and thermal Enthalpies -1191.603029 Eh
Sum of electronic and thermal Free Energies -1191.683489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1170 0.7236 -0.1160 0.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5469 -127.7881 -134.9475 -2.1834 -1.6806 -0.6800

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