GENERAL INFO

Title: 000075869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 2 O 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1192.19948700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6083 -3.3121 1.8109 8.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4727 -68.0431 -104.8706 -3.0930 7.8679 5.9743

JOB |

Energies

Energy Value Units
SCF Done: -1192.19948846 Eh
Zero-point correction 0.156397 Eh
Thermal correction to Energy 0.171964 Eh
Thermal correction to Enthalpy 0.172908 Eh
Thermal correction to Gibbs Free Energy 0.113517 Eh
Sum of electronic and zero-point Energies -1192.043091 Eh
Sum of electronic and thermal Energies -1192.027525 Eh
Sum of electronic and thermal Enthalpies -1192.026581 Eh
Sum of electronic and thermal Free Energies -1192.085972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2821 2.8657 1.6215 9.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6743 -67.3463 -105.1898 -1.5617 -8.1663 -4.9964

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