GENERAL INFO

Title: 000252161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N5S
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: -1018.08315473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0132 -0.7937 0.0858 1.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2120 -99.4090 -95.1951 -20.4698 1.6781 -1.4110

JOB |

Energies

Energy Value Units
SCF Done: -1018.08313787 Eh
Zero-point correction 0.152008 Eh
Thermal correction to Energy 0.165506 Eh
Thermal correction to Enthalpy 0.166450 Eh
Thermal correction to Gibbs Free Energy 0.110938 Eh
Sum of electronic and zero-point Energies -1017.931130 Eh
Sum of electronic and thermal Energies -1017.917632 Eh
Sum of electronic and thermal Enthalpies -1017.916688 Eh
Sum of electronic and thermal Free Energies -1017.972200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1731 -0.5370 -0.0143 1.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0186 -108.0918 -95.3787 -14.7682 0.0304 0.0153

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