GENERAL INFO

Title: 000050368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 3 O 2 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: -1334.95982745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3910 1.7074 0.0907 1.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9772 -145.9550 -127.1606 0.2947 8.8217 2.4624

JOB |

Energies

Energy Value Units
SCF Done: -1334.95989707 Eh
Zero-point correction 0.366321 Eh
Thermal correction to Energy 0.389996 Eh
Thermal correction to Enthalpy 0.390940 Eh
Thermal correction to Gibbs Free Energy 0.313414 Eh
Sum of electronic and zero-point Energies -1334.593576 Eh
Sum of electronic and thermal Energies -1334.569901 Eh
Sum of electronic and thermal Enthalpies -1334.568957 Eh
Sum of electronic and thermal Free Energies -1334.646483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4485 -1.6695 -0.2970 1.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7174 -146.5758 -127.3171 1.5379 -8.8735 -0.3001

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