GENERAL INFO

Title: 000240893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N5S
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: -1330.92595465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0356 0.9652 3.5550 4.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4041 -147.1850 -138.3427 -5.8933 5.8930 -3.3479

JOB |

Energies

Energy Value Units
SCF Done: -1330.92593013 Eh
Zero-point correction 0.356191 Eh
Thermal correction to Energy 0.378412 Eh
Thermal correction to Enthalpy 0.379356 Eh
Thermal correction to Gibbs Free Energy 0.301533 Eh
Sum of electronic and zero-point Energies -1330.569740 Eh
Sum of electronic and thermal Energies -1330.547518 Eh
Sum of electronic and thermal Enthalpies -1330.546574 Eh
Sum of electronic and thermal Free Energies -1330.624397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6356 3.1089 2.3180 4.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4632 -146.4286 -138.3596 -4.7887 7.8138 2.6630

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