GENERAL INFO

Title: 000248728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23N3OS
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: -1488.12117483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4717 4.0167 -1.3074 4.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6955 -144.6280 -167.1712 -2.2490 1.5770 -0.3810

JOB |

Energies

Energy Value Units
SCF Done: -1488.12113328 Eh
Zero-point correction 0.402442 Eh
Thermal correction to Energy 0.426443 Eh
Thermal correction to Enthalpy 0.427387 Eh
Thermal correction to Gibbs Free Energy 0.344818 Eh
Sum of electronic and zero-point Energies -1487.718691 Eh
Sum of electronic and thermal Energies -1487.694691 Eh
Sum of electronic and thermal Enthalpies -1487.693746 Eh
Sum of electronic and thermal Free Energies -1487.776315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3171 4.1272 1.2439 4.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7726 -144.8895 -167.1738 1.2484 1.6575 -0.5152

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