GENERAL INFO

Title: 000269117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N5S
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: -941.986095653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6249 1.0908 -0.1889 3.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3251 -78.6807 -84.0017 16.7898 -0.0742 0.4915

JOB |

Energies

Energy Value Units
SCF Done: -941.986074161 Eh
Zero-point correction 0.145400 Eh
Thermal correction to Energy 0.154956 Eh
Thermal correction to Enthalpy 0.155900 Eh
Thermal correction to Gibbs Free Energy 0.110074 Eh
Sum of electronic and zero-point Energies -941.840674 Eh
Sum of electronic and thermal Energies -941.831118 Eh
Sum of electronic and thermal Enthalpies -941.830174 Eh
Sum of electronic and thermal Free Energies -941.876000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6778 0.9152 -0.0017 3.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1089 -77.2111 -83.9866 17.5302 -0.0050 -0.0085

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