GENERAL INFO

Title: 000281408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21N5O4S
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: -1821.55904455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1365 -5.2975 2.2643 5.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2447 -180.1017 -186.8383 27.1181 -13.3664 12.1633

JOB |

Energies

Energy Value Units
SCF Done: -1821.55897638 Eh
Zero-point correction 0.394017 Eh
Thermal correction to Energy 0.424888 Eh
Thermal correction to Enthalpy 0.425832 Eh
Thermal correction to Gibbs Free Energy 0.326085 Eh
Sum of electronic and zero-point Energies -1821.164959 Eh
Sum of electronic and thermal Energies -1821.134089 Eh
Sum of electronic and thermal Enthalpies -1821.133145 Eh
Sum of electronic and thermal Free Energies -1821.232892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0354 4.9232 2.8094 5.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8668 -183.2190 -194.0038 28.1635 17.2286 -16.3600

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