GENERAL INFO

Title: 000004294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1384.83759287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1872 -6.5252 -0.7731 7.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4562 -147.4482 -110.0729 0.5096 -4.3092 1.7300

JOB |

Energies

Energy Value Units
SCF Done: -1384.83758375 Eh
Zero-point correction 0.234836 Eh
Thermal correction to Energy 0.254763 Eh
Thermal correction to Enthalpy 0.255707 Eh
Thermal correction to Gibbs Free Energy 0.184260 Eh
Sum of electronic and zero-point Energies -1384.602748 Eh
Sum of electronic and thermal Energies -1384.582821 Eh
Sum of electronic and thermal Enthalpies -1384.581876 Eh
Sum of electronic and thermal Free Energies -1384.653324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3103 4.9437 -5.0307 7.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3668 -130.1215 -127.2081 5.2870 -4.0770 16.8132

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