GENERAL INFO

Title: 000281395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21N5O4S2
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: -2181.47741179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7319 -4.0878 -0.3529 4.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.0296 -179.8768 -202.2097 19.6680 7.1051 12.0495

JOB |

Energies

Energy Value Units
SCF Done: -2181.47741305 Eh
Zero-point correction 0.386478 Eh
Thermal correction to Energy 0.419680 Eh
Thermal correction to Enthalpy 0.420624 Eh
Thermal correction to Gibbs Free Energy 0.313566 Eh
Sum of electronic and zero-point Energies -2181.090935 Eh
Sum of electronic and thermal Energies -2181.057733 Eh
Sum of electronic and thermal Enthalpies -2181.056789 Eh
Sum of electronic and thermal Free Energies -2181.163847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2422 4.1828 -0.8931 4.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6493 -178.3302 -206.0499 -21.2089 -1.0591 10.8645

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