GENERAL INFO

Title: 000280445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21N5S
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: -1521.12582498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9324 -1.1729 0.8614 4.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6561 -162.7731 -171.3908 3.2022 -5.9022 -8.0780

JOB |

Energies

Energy Value Units
SCF Done: -1521.12577723 Eh
Zero-point correction 0.385963 Eh
Thermal correction to Energy 0.408138 Eh
Thermal correction to Enthalpy 0.409082 Eh
Thermal correction to Gibbs Free Energy 0.331292 Eh
Sum of electronic and zero-point Energies -1520.739815 Eh
Sum of electronic and thermal Energies -1520.717640 Eh
Sum of electronic and thermal Enthalpies -1520.716696 Eh
Sum of electronic and thermal Free Energies -1520.794485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1446 0.2340 -0.6032 4.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6588 -159.0516 -174.6200 4.4552 6.2596 -3.7527

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