GENERAL INFO

Title: 000244633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N2O4S
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: -1192.01137399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5626 -4.3693 0.1943 5.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0899 -116.6102 -109.1460 17.5688 6.4730 -5.7600

JOB |

Energies

Energy Value Units
SCF Done: -1192.01136658 Eh
Zero-point correction 0.148555 Eh
Thermal correction to Energy 0.162924 Eh
Thermal correction to Enthalpy 0.163868 Eh
Thermal correction to Gibbs Free Energy 0.104862 Eh
Sum of electronic and zero-point Energies -1191.862812 Eh
Sum of electronic and thermal Energies -1191.848442 Eh
Sum of electronic and thermal Enthalpies -1191.847498 Eh
Sum of electronic and thermal Free Energies -1191.906504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4869 4.6125 1.4862 5.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9625 -110.3472 -106.9567 22.2149 -1.7043 3.1729

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