GENERAL INFO

Title: 000281391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24N6O4S
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: -1916.10531986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7514 -5.7918 3.2092 6.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5462 -195.5831 -198.4078 22.9802 -21.6391 9.6235

JOB |

Energies

Energy Value Units
SCF Done: -1916.10520843 Eh
Zero-point correction 0.435618 Eh
Thermal correction to Energy 0.468784 Eh
Thermal correction to Enthalpy 0.469728 Eh
Thermal correction to Gibbs Free Energy 0.363047 Eh
Sum of electronic and zero-point Energies -1915.669590 Eh
Sum of electronic and thermal Energies -1915.636425 Eh
Sum of electronic and thermal Enthalpies -1915.635481 Eh
Sum of electronic and thermal Free Energies -1915.742162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6217 5.3351 -4.2493 6.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2790 -195.4270 -204.5158 -21.4883 25.4252 11.7699

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