GENERAL INFO

Title: 000234782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N2O5S
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: -1267.00717685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7481 7.4025 -0.0037 7.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4923 -121.3234 -103.0145 7.1602 -0.0344 -0.0170

JOB |

Energies

Energy Value Units
SCF Done: -1267.00717926 Eh
Zero-point correction 0.150341 Eh
Thermal correction to Energy 0.164211 Eh
Thermal correction to Enthalpy 0.165156 Eh
Thermal correction to Gibbs Free Energy 0.107725 Eh
Sum of electronic and zero-point Energies -1266.856838 Eh
Sum of electronic and thermal Energies -1266.842968 Eh
Sum of electronic and thermal Enthalpies -1266.842024 Eh
Sum of electronic and thermal Free Energies -1266.899455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8563 -7.3615 -0.0025 7.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5451 -123.2093 -103.0144 6.5538 0.0294 0.0268

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