GENERAL INFO

Title: 000148826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 4 O 1 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: -1310.30144907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4481 1.3921 0.6483 2.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0329 -128.3421 -139.2932 22.0009 5.3813 4.4336

JOB |

Energies

Energy Value Units
SCF Done: -1310.30141115 Eh
Zero-point correction 0.295147 Eh
Thermal correction to Energy 0.314201 Eh
Thermal correction to Enthalpy 0.315145 Eh
Thermal correction to Gibbs Free Energy 0.247113 Eh
Sum of electronic and zero-point Energies -1310.006264 Eh
Sum of electronic and thermal Energies -1309.987210 Eh
Sum of electronic and thermal Enthalpies -1309.986266 Eh
Sum of electronic and thermal Free Energies -1310.054298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5683 -1.3436 -0.4372 2.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3745 -130.9029 -140.2079 -19.9206 -0.7566 1.8988

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