GENERAL INFO

Title: 000229231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N3O2S
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: -1368.04825166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3859 -6.6243 2.8834 7.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5925 -127.6533 -141.7427 37.6079 -10.5279 11.9186

JOB |

Energies

Energy Value Units
SCF Done: -1368.04824117 Eh
Zero-point correction 0.283579 Eh
Thermal correction to Energy 0.303703 Eh
Thermal correction to Enthalpy 0.304647 Eh
Thermal correction to Gibbs Free Energy 0.233205 Eh
Sum of electronic and zero-point Energies -1367.764662 Eh
Sum of electronic and thermal Energies -1367.744538 Eh
Sum of electronic and thermal Enthalpies -1367.743594 Eh
Sum of electronic and thermal Free Energies -1367.815036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8971 6.1633 -3.6817 7.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3680 -129.0160 -145.1912 -33.1127 12.9653 11.3142

Report data Creative Commons License
This HTML file Creative Commons License