GENERAL INFO

Title: 000108122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 3 O 3 S 1
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: -1056.73738366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9031 -1.9094 -0.0020 8.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2944 -78.5540 -89.2508 -24.7784 -0.0065 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1056.73739996 Eh
Zero-point correction 0.120552 Eh
Thermal correction to Energy 0.132841 Eh
Thermal correction to Enthalpy 0.133785 Eh
Thermal correction to Gibbs Free Energy 0.080546 Eh
Sum of electronic and zero-point Energies -1056.616848 Eh
Sum of electronic and thermal Energies -1056.604559 Eh
Sum of electronic and thermal Enthalpies -1056.603615 Eh
Sum of electronic and thermal Free Energies -1056.656854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7950 2.3106 -0.0020 8.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0262 -80.4416 -89.2508 -24.3592 0.0064 0.0020

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