GENERAL INFO

Title: 000232435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N4O2S
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: -1541.23716840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9798 6.4372 -3.9484 7.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1678 -145.8261 -172.9894 -12.8206 17.9477 0.7374

JOB |

Energies

Energy Value Units
SCF Done: -1541.23721798 Eh
Zero-point correction 0.384437 Eh
Thermal correction to Energy 0.410958 Eh
Thermal correction to Enthalpy 0.411902 Eh
Thermal correction to Gibbs Free Energy 0.323910 Eh
Sum of electronic and zero-point Energies -1540.852781 Eh
Sum of electronic and thermal Energies -1540.826260 Eh
Sum of electronic and thermal Enthalpies -1540.825316 Eh
Sum of electronic and thermal Free Energies -1540.913308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0396 7.5644 1.9312 7.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7388 -156.4585 -173.5035 12.4765 7.0529 -14.7229

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