GENERAL INFO

Title: 000132552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74678
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: -1334.79495211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6561 -2.4027 -1.8171 3.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5651 -111.8418 -147.7721 -10.5551 13.2930 -7.1030

JOB |

Energies

Energy Value Units
SCF Done: -1334.79484090 Eh
Zero-point correction 0.367379 Eh
Thermal correction to Energy 0.389052 Eh
Thermal correction to Enthalpy 0.389996 Eh
Thermal correction to Gibbs Free Energy 0.314996 Eh
Sum of electronic and zero-point Energies -1334.427462 Eh
Sum of electronic and thermal Energies -1334.405789 Eh
Sum of electronic and thermal Enthalpies -1334.404845 Eh
Sum of electronic and thermal Free Energies -1334.479845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8970 2.3659 -1.7614 3.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9282 -114.2826 -148.1015 -12.5379 -13.7108 6.1144

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