GENERAL INFO

Title: 000173416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1422.85640096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7503 -7.0162 -0.9970 9.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5519 -131.0541 -142.1729 26.5995 -1.2502 -2.6602

JOB |

Energies

Energy Value Units
SCF Done: -1422.85641168 Eh
Zero-point correction 0.238019 Eh
Thermal correction to Energy 0.258800 Eh
Thermal correction to Enthalpy 0.259744 Eh
Thermal correction to Gibbs Free Energy 0.188095 Eh
Sum of electronic and zero-point Energies -1422.618392 Eh
Sum of electronic and thermal Energies -1422.597612 Eh
Sum of electronic and thermal Enthalpies -1422.596668 Eh
Sum of electronic and thermal Free Energies -1422.668316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0287 6.7708 0.7345 9.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9415 -126.6492 -142.2604 -24.9849 0.1320 -2.2398

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