GENERAL INFO

Title: 000113966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -1143.02201492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4321 -1.2120 -1.9620 2.7146

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4897 -113.2583 -111.5171 6.0901 -2.8505 6.9620

JOB |

Energies

Energy Value Units
SCF Done: -1143.02197679 Eh
Zero-point correction 0.288895 Eh
Thermal correction to Energy 0.307706 Eh
Thermal correction to Enthalpy 0.308650 Eh
Thermal correction to Gibbs Free Energy 0.240644 Eh
Sum of electronic and zero-point Energies -1142.733081 Eh
Sum of electronic and thermal Energies -1142.714271 Eh
Sum of electronic and thermal Enthalpies -1142.713326 Eh
Sum of electronic and thermal Free Energies -1142.781333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7995 2.4605 -0.8206 2.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0361 -110.8285 -119.2567 2.8030 0.6657 -6.1874

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