GENERAL INFO

Title: 000038052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25143
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: -1056.73868743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8872 -2.9065 0.0013 9.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6074 -82.4355 -89.3032 -3.7639 -0.0095 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1056.73869815 Eh
Zero-point correction 0.120464 Eh
Thermal correction to Energy 0.132776 Eh
Thermal correction to Enthalpy 0.133720 Eh
Thermal correction to Gibbs Free Energy 0.080612 Eh
Sum of electronic and zero-point Energies -1056.618234 Eh
Sum of electronic and thermal Energies -1056.605922 Eh
Sum of electronic and thermal Enthalpies -1056.604978 Eh
Sum of electronic and thermal Free Energies -1056.658086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7339 3.3393 -0.0009 9.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2245 -81.9119 -89.3034 -3.4462 0.0078 0.0016

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