GENERAL INFO

Title: 000068276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1142.22264754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1539 -3.1538 0.2038 3.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
25.7297 -96.8310 -122.0848 -3.8147 1.9317 0.1633

JOB |

Energies

Energy Value Units
SCF Done: -1142.22265082 Eh
Zero-point correction 0.280283 Eh
Thermal correction to Energy 0.298013 Eh
Thermal correction to Enthalpy 0.298957 Eh
Thermal correction to Gibbs Free Energy 0.234689 Eh
Sum of electronic and zero-point Energies -1141.942368 Eh
Sum of electronic and thermal Energies -1141.924638 Eh
Sum of electronic and thermal Enthalpies -1141.923694 Eh
Sum of electronic and thermal Free Energies -1141.987961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2545 -2.4321 0.0004 2.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
25.7397 -97.6414 -122.1238 -4.2170 0.0213 -0.0133

Report data Creative Commons License
This HTML file Creative Commons License