GENERAL INFO

Title: 000257614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N5O2S
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: -1092.26807878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1984 6.5581 0.2650 6.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0756 -109.0152 -91.8458 -12.8664 -0.2605 0.7858

JOB |

Energies

Energy Value Units
SCF Done: -1092.26806670 Eh
Zero-point correction 0.148747 Eh
Thermal correction to Energy 0.162560 Eh
Thermal correction to Enthalpy 0.163504 Eh
Thermal correction to Gibbs Free Energy 0.107542 Eh
Sum of electronic and zero-point Energies -1092.119319 Eh
Sum of electronic and thermal Energies -1092.105507 Eh
Sum of electronic and thermal Enthalpies -1092.104562 Eh
Sum of electronic and thermal Free Energies -1092.160525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4806 6.4624 0.0071 6.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4992 -110.6955 -91.8924 -10.1454 -0.0190 0.0135

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