GENERAL INFO

Title: 000297025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N4OS
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: -1504.19703504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3050 1.1358 -0.4750 5.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9106 -175.9589 -163.5406 7.5929 -2.4755 0.5950

JOB |

Energies

Energy Value Units
SCF Done: -1504.19699599 Eh
Zero-point correction 0.392802 Eh
Thermal correction to Energy 0.416146 Eh
Thermal correction to Enthalpy 0.417090 Eh
Thermal correction to Gibbs Free Energy 0.338247 Eh
Sum of electronic and zero-point Energies -1503.804194 Eh
Sum of electronic and thermal Energies -1503.780850 Eh
Sum of electronic and thermal Enthalpies -1503.779906 Eh
Sum of electronic and thermal Free Energies -1503.858749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3004 1.0618 -0.6611 5.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7082 -175.5169 -163.8554 7.2667 -2.5642 1.3416

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