GENERAL INFO

Title: 000149559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 4 O 3 S 1
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: -1653.15778271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5599 -1.9906 -3.1382 3.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7059 -142.4401 -166.1951 8.6603 -14.8452 -25.0224

JOB |

Energies

Energy Value Units
SCF Done: -1653.15773631 Eh
Zero-point correction 0.371454 Eh
Thermal correction to Energy 0.398486 Eh
Thermal correction to Enthalpy 0.399430 Eh
Thermal correction to Gibbs Free Energy 0.314611 Eh
Sum of electronic and zero-point Energies -1652.786283 Eh
Sum of electronic and thermal Energies -1652.759251 Eh
Sum of electronic and thermal Enthalpies -1652.758307 Eh
Sum of electronic and thermal Free Energies -1652.843125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2285 -0.3231 -3.7372 3.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9025 -145.5182 -185.8881 33.0713 -10.5705 -0.7477

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