GENERAL INFO

Title: 000107678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: -1483.44655962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1014 -2.5472 1.4162 5.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7039 -142.3480 -151.7783 14.8717 -13.1313 5.0861

JOB |

Energies

Energy Value Units
SCF Done: -1483.44654230 Eh
Zero-point correction 0.323390 Eh
Thermal correction to Energy 0.346579 Eh
Thermal correction to Enthalpy 0.347523 Eh
Thermal correction to Gibbs Free Energy 0.268518 Eh
Sum of electronic and zero-point Energies -1483.123152 Eh
Sum of electronic and thermal Energies -1483.099963 Eh
Sum of electronic and thermal Enthalpies -1483.099019 Eh
Sum of electronic and thermal Free Energies -1483.178025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3696 -1.5301 -1.8290 5.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0352 -139.2057 -153.4115 0.5480 -15.1696 -1.1437

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