GENERAL INFO

Title: 000266024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2O4S
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: -1077.82437550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7228 -0.3380 -0.0281 3.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4636 -87.3808 -86.4946 -17.7338 -0.7190 -0.2982

JOB |

Energies

Energy Value Units
SCF Done: -1077.82438269 Eh
Zero-point correction 0.129636 Eh
Thermal correction to Energy 0.142850 Eh
Thermal correction to Enthalpy 0.143794 Eh
Thermal correction to Gibbs Free Energy 0.086621 Eh
Sum of electronic and zero-point Energies -1077.694747 Eh
Sum of electronic and thermal Energies -1077.681533 Eh
Sum of electronic and thermal Enthalpies -1077.680589 Eh
Sum of electronic and thermal Free Energies -1077.737762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7271 -0.2882 0.0265 3.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6335 -86.9552 -86.4743 -17.8087 -0.0396 -0.0651

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