GENERAL INFO

Title: 000218885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23IN2OS
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: -1178.46201356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8437 -2.4384 1.6211 3.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3560 -143.5913 -145.1424 -1.8354 18.3145 6.3574

JOB |

Energies

Energy Value Units
SCF Done: -1178.46200192 Eh
Zero-point correction 0.356388 Eh
Thermal correction to Energy 0.378412 Eh
Thermal correction to Enthalpy 0.379356 Eh
Thermal correction to Gibbs Free Energy 0.297948 Eh
Sum of electronic and zero-point Energies -1178.105614 Eh
Sum of electronic and thermal Energies -1178.083590 Eh
Sum of electronic and thermal Enthalpies -1178.082646 Eh
Sum of electronic and thermal Free Energies -1178.164054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9678 -2.4480 -1.4514 3.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9722 -143.3683 -142.8625 8.1402 19.8172 -6.8832

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