GENERAL INFO

Title: 000130924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 3 O 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: -1367.17097002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1105 7.1354 2.8163 7.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5918 -125.5306 -133.1831 28.5202 2.7499 -0.6029

JOB |

Energies

Energy Value Units
SCF Done: -1367.17096770 Eh
Zero-point correction 0.276330 Eh
Thermal correction to Energy 0.297556 Eh
Thermal correction to Enthalpy 0.298500 Eh
Thermal correction to Gibbs Free Energy 0.224947 Eh
Sum of electronic and zero-point Energies -1366.894638 Eh
Sum of electronic and thermal Energies -1366.873412 Eh
Sum of electronic and thermal Enthalpies -1366.872468 Eh
Sum of electronic and thermal Free Energies -1366.946021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0080 -7.1942 2.7404 7.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1199 -125.0281 -133.6307 25.8170 -1.5167 0.9539

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