GENERAL INFO

Title: 000252334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N4S
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: -1508.68181017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5398 1.3857 0.0219 4.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5656 -151.0096 -180.8200 15.7940 5.8577 8.4843

JOB |

Energies

Energy Value Units
SCF Done: -1508.68175958 Eh
Zero-point correction 0.460476 Eh
Thermal correction to Energy 0.488058 Eh
Thermal correction to Enthalpy 0.489002 Eh
Thermal correction to Gibbs Free Energy 0.398403 Eh
Sum of electronic and zero-point Energies -1508.221284 Eh
Sum of electronic and thermal Energies -1508.193702 Eh
Sum of electronic and thermal Enthalpies -1508.192758 Eh
Sum of electronic and thermal Free Energies -1508.283356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4522 -1.5989 0.3993 4.7475

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4687 -150.4234 -182.8459 -15.9297 -3.5445 1.2539

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