GENERAL INFO

Title: 000128232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 6 O 2 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: -1496.06514082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7091 -4.4694 -3.7009 6.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7489 -152.4222 -147.3662 -2.0247 0.2103 -1.5542

JOB |

Energies

Energy Value Units
SCF Done: -1496.06515662 Eh
Zero-point correction 0.334191 Eh
Thermal correction to Energy 0.355707 Eh
Thermal correction to Enthalpy 0.356652 Eh
Thermal correction to Gibbs Free Energy 0.284444 Eh
Sum of electronic and zero-point Energies -1495.730966 Eh
Sum of electronic and thermal Energies -1495.709449 Eh
Sum of electronic and thermal Enthalpies -1495.708505 Eh
Sum of electronic and thermal Free Energies -1495.780712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6285 3.8500 3.6093 6.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7420 -152.0705 -147.2823 -4.0399 0.3863 -0.9376

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