GENERAL INFO

Title: 000285404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N4O2S
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: -1502.03338153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4797 1.0121 0.1494 4.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1514 -153.4011 -159.3243 1.3806 20.6915 5.4149

JOB |

Energies

Energy Value Units
SCF Done: -1502.03343274 Eh
Zero-point correction 0.358590 Eh
Thermal correction to Energy 0.383786 Eh
Thermal correction to Enthalpy 0.384730 Eh
Thermal correction to Gibbs Free Energy 0.300295 Eh
Sum of electronic and zero-point Energies -1501.674842 Eh
Sum of electronic and thermal Energies -1501.649647 Eh
Sum of electronic and thermal Enthalpies -1501.648703 Eh
Sum of electronic and thermal Free Energies -1501.733138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4222 1.1278 0.5288 4.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7463 -149.0874 -159.8774 -17.1551 11.8701 2.4562

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