GENERAL INFO

Title: 000273249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7N3O3S
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: -1172.22223029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2471 -1.2700 -0.8080 3.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5587 -105.5415 -102.7254 -5.0300 -1.3182 2.1993

JOB |

Energies

Energy Value Units
SCF Done: -1172.22223685 Eh
Zero-point correction 0.161789 Eh
Thermal correction to Energy 0.176425 Eh
Thermal correction to Enthalpy 0.177369 Eh
Thermal correction to Gibbs Free Energy 0.117424 Eh
Sum of electronic and zero-point Energies -1172.060447 Eh
Sum of electronic and thermal Energies -1172.045812 Eh
Sum of electronic and thermal Enthalpies -1172.044867 Eh
Sum of electronic and thermal Free Energies -1172.104813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2603 1.4065 -0.4497 3.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9092 -102.8010 -106.2814 5.6572 -0.8985 2.5204

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