GENERAL INFO

Title: 000228427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142360
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: -1541.23533618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6361 8.0596 0.1681 8.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3453 -168.3836 -165.6842 9.6983 9.5445 -12.0634

JOB |

Energies

Energy Value Units
SCF Done: -1541.23517119 Eh
Zero-point correction 0.385619 Eh
Thermal correction to Energy 0.411571 Eh
Thermal correction to Enthalpy 0.412515 Eh
Thermal correction to Gibbs Free Energy 0.324742 Eh
Sum of electronic and zero-point Energies -1540.849553 Eh
Sum of electronic and thermal Energies -1540.823600 Eh
Sum of electronic and thermal Enthalpies -1540.822656 Eh
Sum of electronic and thermal Free Energies -1540.910430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2053 7.5829 3.1818 8.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4043 -153.5939 -173.7688 8.5981 14.5764 -6.7435

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