GENERAL INFO

Title: 000184704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 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: -1439.97481542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3418 4.5420 1.7093 7.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8440 -131.3210 -143.6634 -1.0149 14.8206 -7.0287

JOB |

Energies

Energy Value Units
SCF Done: -1439.97486248 Eh
Zero-point correction 0.247967 Eh
Thermal correction to Energy 0.269791 Eh
Thermal correction to Enthalpy 0.270735 Eh
Thermal correction to Gibbs Free Energy 0.195243 Eh
Sum of electronic and zero-point Energies -1439.726896 Eh
Sum of electronic and thermal Energies -1439.705072 Eh
Sum of electronic and thermal Enthalpies -1439.704128 Eh
Sum of electronic and thermal Free Energies -1439.779619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4505 4.7254 0.2221 7.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7853 -138.4116 -135.3402 -5.2194 13.6963 9.0554

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