GENERAL INFO

Title: 000141919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 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: -831.349700782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0215 -1.4644 0.1623 5.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6122 -66.9788 -73.0869 -2.8734 0.2753 -0.5032

JOB |

Energies

Energy Value Units
SCF Done: -831.349702449 Eh
Zero-point correction 0.107996 Eh
Thermal correction to Energy 0.116756 Eh
Thermal correction to Enthalpy 0.117700 Eh
Thermal correction to Gibbs Free Energy 0.072989 Eh
Sum of electronic and zero-point Energies -831.241706 Eh
Sum of electronic and thermal Energies -831.232946 Eh
Sum of electronic and thermal Enthalpies -831.232002 Eh
Sum of electronic and thermal Free Energies -831.276713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9337 -1.7453 -0.0117 5.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1689 -67.7957 -73.1270 3.5987 -0.0081 -0.0840

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