GENERAL INFO

Title: 000038121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 5 O 2 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: -1633.40559349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0097 -3.8802 2.2481 5.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6300 -160.9950 -183.8272 25.1007 -0.7250 8.8919

JOB |

Energies

Energy Value Units
SCF Done: -1633.40564488 Eh
Zero-point correction 0.386168 Eh
Thermal correction to Energy 0.413143 Eh
Thermal correction to Enthalpy 0.414087 Eh
Thermal correction to Gibbs Free Energy 0.321636 Eh
Sum of electronic and zero-point Energies -1633.019477 Eh
Sum of electronic and thermal Energies -1632.992502 Eh
Sum of electronic and thermal Enthalpies -1632.991558 Eh
Sum of electronic and thermal Free Energies -1633.084009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5364 0.0811 4.0801 5.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7681 -169.9062 -180.0493 13.9310 17.6789 12.5133

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