GENERAL INFO

Title: 000221597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O4S
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: -1171.10532362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0455 2.8980 -0.7242 5.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3629 -96.5962 -97.4647 -31.6355 2.1127 -0.8416

JOB |

Energies

Energy Value Units
SCF Done: -1171.10532583 Eh
Zero-point correction 0.152368 Eh
Thermal correction to Energy 0.166722 Eh
Thermal correction to Enthalpy 0.167666 Eh
Thermal correction to Gibbs Free Energy 0.108804 Eh
Sum of electronic and zero-point Energies -1170.952958 Eh
Sum of electronic and thermal Energies -1170.938604 Eh
Sum of electronic and thermal Enthalpies -1170.937659 Eh
Sum of electronic and thermal Free Energies -1170.996522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1079 -2.8209 0.5776 5.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4313 -98.0131 -97.6260 31.3327 -0.5190 -0.3656

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