GENERAL INFO

Title: 000229213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3O2S
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: -1291.91283539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4712 6.6153 2.7246 7.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1165 -113.9720 -132.1707 -37.5951 -8.8808 -13.6137

JOB |

Energies

Energy Value Units
SCF Done: -1291.91285468 Eh
Zero-point correction 0.270191 Eh
Thermal correction to Energy 0.290789 Eh
Thermal correction to Enthalpy 0.291733 Eh
Thermal correction to Gibbs Free Energy 0.217277 Eh
Sum of electronic and zero-point Energies -1291.642663 Eh
Sum of electronic and thermal Energies -1291.622066 Eh
Sum of electronic and thermal Enthalpies -1291.621122 Eh
Sum of electronic and thermal Free Energies -1291.695577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1955 6.4380 -3.1490 7.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9466 -114.2298 -133.9200 35.0313 -9.9489 12.6464

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