GENERAL INFO

Title: 000022916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 N 2 O 5 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: -1652.45288719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0406 2.5643 -1.4137 2.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2053 -167.8914 -172.1074 -0.9827 -7.5556 12.9459

JOB |

Energies

Energy Value Units
SCF Done: -1652.45293943 Eh
Zero-point correction 0.299260 Eh
Thermal correction to Energy 0.322794 Eh
Thermal correction to Enthalpy 0.323739 Eh
Thermal correction to Gibbs Free Energy 0.245694 Eh
Sum of electronic and zero-point Energies -1652.153679 Eh
Sum of electronic and thermal Energies -1652.130145 Eh
Sum of electronic and thermal Enthalpies -1652.129201 Eh
Sum of electronic and thermal Free Energies -1652.207246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3235 -2.4987 1.4923 2.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8349 -166.0408 -173.1995 -0.6959 8.3545 11.5420

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