GENERAL INFO

Title: 000265691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O4S
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: -1192.98879696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5610 -1.8715 0.0250 1.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3465 -114.8237 -98.7927 -16.9411 0.1833 0.1829

JOB |

Energies

Energy Value Units
SCF Done: -1192.98878794 Eh
Zero-point correction 0.167310 Eh
Thermal correction to Energy 0.182838 Eh
Thermal correction to Enthalpy 0.183782 Eh
Thermal correction to Gibbs Free Energy 0.121012 Eh
Sum of electronic and zero-point Energies -1192.821478 Eh
Sum of electronic and thermal Energies -1192.805950 Eh
Sum of electronic and thermal Enthalpies -1192.805006 Eh
Sum of electronic and thermal Free Energies -1192.867776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4887 1.8919 0.0005 1.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7145 -113.1254 -98.7905 -16.0919 0.0060 0.0085

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