GENERAL INFO

Title: 000014670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3 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: -1182.25269875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8359 0.4541 1.0810 1.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3006 -109.3151 -133.4054 -0.4159 0.3446 -0.4443

JOB |

Energies

Energy Value Units
SCF Done: -1182.25273035 Eh
Zero-point correction 0.318542 Eh
Thermal correction to Energy 0.336857 Eh
Thermal correction to Enthalpy 0.337801 Eh
Thermal correction to Gibbs Free Energy 0.271620 Eh
Sum of electronic and zero-point Energies -1181.934189 Eh
Sum of electronic and thermal Energies -1181.915874 Eh
Sum of electronic and thermal Enthalpies -1181.914930 Eh
Sum of electronic and thermal Free Energies -1181.981110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9320 -0.3187 1.0507 1.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2636 -109.3579 -133.3135 0.7976 0.2579 0.4025

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