GENERAL INFO

Title: 000041332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 3 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: -1484.83842849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0718 2.6579 7.0691 7.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8248 -148.2844 -142.3226 -2.6093 -4.4311 4.0327

JOB |

Energies

Energy Value Units
SCF Done: -1484.83842950 Eh
Zero-point correction 0.350240 Eh
Thermal correction to Energy 0.373844 Eh
Thermal correction to Enthalpy 0.374788 Eh
Thermal correction to Gibbs Free Energy 0.293996 Eh
Sum of electronic and zero-point Energies -1484.488189 Eh
Sum of electronic and thermal Energies -1484.464585 Eh
Sum of electronic and thermal Enthalpies -1484.463641 Eh
Sum of electronic and thermal Free Energies -1484.544434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1833 -1.1802 7.4429 7.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5391 -150.0534 -140.2949 -2.1040 6.5820 -1.2904

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