GENERAL INFO

Title: 000192749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -1345.56353768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1395 1.4201 4.4726 6.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4178 -131.2055 -131.8405 3.9945 19.7101 3.0056

JOB |

Energies

Energy Value Units
SCF Done: -1345.56351525 Eh
Zero-point correction 0.204237 Eh
Thermal correction to Energy 0.223572 Eh
Thermal correction to Enthalpy 0.224516 Eh
Thermal correction to Gibbs Free Energy 0.154172 Eh
Sum of electronic and zero-point Energies -1345.359278 Eh
Sum of electronic and thermal Energies -1345.339943 Eh
Sum of electronic and thermal Enthalpies -1345.338999 Eh
Sum of electronic and thermal Free Energies -1345.409344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0613 -0.8488 4.6839 6.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4371 -131.5304 -132.0482 3.3774 -17.5260 -3.7397

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