GENERAL INFO

Title: 000238934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5N3O2S
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: -981.632500822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0862 -3.3583 -0.0002 6.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3983 -77.4640 -83.9724 -17.6899 -0.0005 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -981.632489333 Eh
Zero-point correction 0.117613 Eh
Thermal correction to Energy 0.127604 Eh
Thermal correction to Enthalpy 0.128548 Eh
Thermal correction to Gibbs Free Energy 0.081980 Eh
Sum of electronic and zero-point Energies -981.514876 Eh
Sum of electronic and thermal Energies -981.504885 Eh
Sum of electronic and thermal Enthalpies -981.503941 Eh
Sum of electronic and thermal Free Energies -981.550509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4016 2.7105 0.0002 6.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2110 -73.8503 -83.9719 19.0436 0.0003 -0.0006

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