GENERAL INFO

Title: 000191291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 N 5 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: -1298.78821795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0251 -2.3112 3.8219 4.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1308 -135.5078 -152.8489 0.0160 -0.0701 -1.5159

JOB |

Energies

Energy Value Units
SCF Done: -1298.78821579 Eh
Zero-point correction 0.467092 Eh
Thermal correction to Energy 0.489595 Eh
Thermal correction to Enthalpy 0.490539 Eh
Thermal correction to Gibbs Free Energy 0.412957 Eh
Sum of electronic and zero-point Energies -1298.321123 Eh
Sum of electronic and thermal Energies -1298.298621 Eh
Sum of electronic and thermal Enthalpies -1298.297677 Eh
Sum of electronic and thermal Free Energies -1298.375258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0127 2.6136 -3.6228 4.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1299 -135.1171 -152.1603 -0.0040 0.0114 -0.5721

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