GENERAL INFO

Title: 000281410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N6O5S
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: -1951.97780810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0858 -2.5819 -2.6768 3.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2882 -219.2570 -189.9002 32.7525 2.7717 -11.3004

JOB |

Energies

Energy Value Units
SCF Done: -1951.97778991 Eh
Zero-point correction 0.413324 Eh
Thermal correction to Energy 0.446189 Eh
Thermal correction to Enthalpy 0.447134 Eh
Thermal correction to Gibbs Free Energy 0.342488 Eh
Sum of electronic and zero-point Energies -1951.564466 Eh
Sum of electronic and thermal Energies -1951.531600 Eh
Sum of electronic and thermal Enthalpies -1951.530656 Eh
Sum of electronic and thermal Free Energies -1951.635301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5500 1.2008 3.4775 3.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4096 -199.6139 -196.7749 -29.2390 -16.0182 -13.5488

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