GENERAL INFO

Title: 000149246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 2 O 3 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: -1503.32261152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8165 -4.4555 -0.6650 5.3129

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9543 -146.3535 -159.2261 5.2915 -6.3723 8.8639

JOB |

Energies

Energy Value Units
SCF Done: -1503.32264533 Eh
Zero-point correction 0.311596 Eh
Thermal correction to Energy 0.334660 Eh
Thermal correction to Enthalpy 0.335604 Eh
Thermal correction to Gibbs Free Energy 0.256211 Eh
Sum of electronic and zero-point Energies -1503.011049 Eh
Sum of electronic and thermal Energies -1502.987985 Eh
Sum of electronic and thermal Enthalpies -1502.987041 Eh
Sum of electronic and thermal Free Energies -1503.066434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4189 -4.0641 -0.1404 5.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8329 -142.9666 -161.5877 2.2156 -7.1792 -4.1275

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