GENERAL INFO

Title: 000070976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 5 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: -903.940588471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3265 -2.6983 0.0003 4.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6078 -62.4390 -80.1022 14.8504 -0.0016 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -903.940636176 Eh
Zero-point correction 0.137060 Eh
Thermal correction to Energy 0.147946 Eh
Thermal correction to Enthalpy 0.148890 Eh
Thermal correction to Gibbs Free Energy 0.099893 Eh
Sum of electronic and zero-point Energies -903.803577 Eh
Sum of electronic and thermal Energies -903.792690 Eh
Sum of electronic and thermal Enthalpies -903.791746 Eh
Sum of electronic and thermal Free Energies -903.840743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8573 -1.8631 0.0003 4.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1993 -56.7589 -80.1036 12.3165 -0.0010 -0.0011

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