GENERAL INFO

Title: 000178908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 O 4 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: -1501.30377052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5752 3.6768 1.2941 6.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6358 -135.9694 -147.8521 4.7789 3.0503 8.0776

JOB |

Energies

Energy Value Units
SCF Done: -1501.30377655 Eh
Zero-point correction 0.282587 Eh
Thermal correction to Energy 0.305312 Eh
Thermal correction to Enthalpy 0.306256 Eh
Thermal correction to Gibbs Free Energy 0.227580 Eh
Sum of electronic and zero-point Energies -1501.021189 Eh
Sum of electronic and thermal Energies -1500.998464 Eh
Sum of electronic and thermal Enthalpies -1500.997520 Eh
Sum of electronic and thermal Free Energies -1501.076197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1539 4.3459 -0.9096 6.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3098 -132.6927 -149.7996 -2.4394 1.4925 -6.3993

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