GENERAL INFO

Title: 000179740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 2 O 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -964.578602054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7128 -2.7996 0.7255 5.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3685 -74.2381 -75.0647 -6.8452 3.7303 2.0656

JOB |

Energies

Energy Value Units
SCF Done: -964.578600514 Eh
Zero-point correction 0.120139 Eh
Thermal correction to Energy 0.131195 Eh
Thermal correction to Enthalpy 0.132140 Eh
Thermal correction to Gibbs Free Energy 0.082387 Eh
Sum of electronic and zero-point Energies -964.458461 Eh
Sum of electronic and thermal Energies -964.447405 Eh
Sum of electronic and thermal Enthalpies -964.446461 Eh
Sum of electronic and thermal Free Energies -964.496213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1884 -1.7370 0.7981 5.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6791 -79.0577 -74.5152 -11.2274 2.5100 2.2475

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