GENERAL INFO

Title: 000131990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 4 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: -1274.38586633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7792 4.0608 0.1967 6.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9197 -131.1549 -141.5147 -11.1538 10.6453 3.6576

JOB |

Energies

Energy Value Units
SCF Done: -1274.38597206 Eh
Zero-point correction 0.319292 Eh
Thermal correction to Energy 0.337929 Eh
Thermal correction to Enthalpy 0.338873 Eh
Thermal correction to Gibbs Free Energy 0.272493 Eh
Sum of electronic and zero-point Energies -1274.066681 Eh
Sum of electronic and thermal Energies -1274.048043 Eh
Sum of electronic and thermal Enthalpies -1274.047099 Eh
Sum of electronic and thermal Free Energies -1274.113479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5235 4.3297 -0.4033 6.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7493 -133.6482 -141.2378 11.9446 9.4791 -5.4842

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