GENERAL INFO

Title: 000267916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3O4S
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: -1209.12588890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6313 -7.0151 -0.0033 7.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1023 -123.8093 -102.9833 -10.8790 -0.0087 -0.0315

JOB |

Energies

Energy Value Units
SCF Done: -1209.12589464 Eh
Zero-point correction 0.157686 Eh
Thermal correction to Energy 0.173050 Eh
Thermal correction to Enthalpy 0.173994 Eh
Thermal correction to Gibbs Free Energy 0.112827 Eh
Sum of electronic and zero-point Energies -1208.968209 Eh
Sum of electronic and thermal Energies -1208.952845 Eh
Sum of electronic and thermal Enthalpies -1208.951901 Eh
Sum of electronic and thermal Free Energies -1209.013068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4643 -7.0757 -0.0017 7.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4988 -121.6126 -102.9830 12.0557 -0.0050 0.0003

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