GENERAL INFO

Title: 000229975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N4O4S
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: -1769.99364190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3315 -2.4307 -2.7101 10.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3602 -190.2738 -176.8030 -25.4585 -8.5511 -7.3628

JOB |

Energies

Energy Value Units
SCF Done: -1769.99359075 Eh
Zero-point correction 0.446318 Eh
Thermal correction to Energy 0.478548 Eh
Thermal correction to Enthalpy 0.479492 Eh
Thermal correction to Gibbs Free Energy 0.378509 Eh
Sum of electronic and zero-point Energies -1769.547273 Eh
Sum of electronic and thermal Energies -1769.515043 Eh
Sum of electronic and thermal Enthalpies -1769.514099 Eh
Sum of electronic and thermal Free Energies -1769.615082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0624 -3.5364 2.3836 10.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6395 -208.8937 -179.4894 4.7936 3.9831 -14.3971

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