GENERAL INFO

Title: 000055664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 N 5 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: -1518.77525998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4148 -0.9417 -5.5886 6.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4029 -165.2188 -174.0281 -15.8039 -3.7506 -0.9498

JOB |

Energies

Energy Value Units
SCF Done: -1518.77519591 Eh
Zero-point correction 0.341131 Eh
Thermal correction to Energy 0.362951 Eh
Thermal correction to Enthalpy 0.363895 Eh
Thermal correction to Gibbs Free Energy 0.287438 Eh
Sum of electronic and zero-point Energies -1518.434065 Eh
Sum of electronic and thermal Energies -1518.412245 Eh
Sum of electronic and thermal Enthalpies -1518.411301 Eh
Sum of electronic and thermal Free Energies -1518.487758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2136 -4.1591 2.9549 6.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1118 -166.2262 -170.7292 18.0062 3.9704 3.9132

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