GENERAL INFO

Title: 000228459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3O2S
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: -982.722858067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0063 1.5671 2.6871 4.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7757 -80.7715 -85.9602 -2.3347 14.3319 -3.1956

JOB |

Energies

Energy Value Units
SCF Done: -982.722851687 Eh
Zero-point correction 0.138311 Eh
Thermal correction to Energy 0.150231 Eh
Thermal correction to Enthalpy 0.151175 Eh
Thermal correction to Gibbs Free Energy 0.099765 Eh
Sum of electronic and zero-point Energies -982.584541 Eh
Sum of electronic and thermal Energies -982.572621 Eh
Sum of electronic and thermal Enthalpies -982.571676 Eh
Sum of electronic and thermal Free Energies -982.623086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8748 1.4055 2.9112 4.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1150 -80.1782 -87.5746 -4.2273 12.6440 -3.3522

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