GENERAL INFO

Title: 000154893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -870.653041408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2868 -2.4664 0.0499 4.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0767 -69.2526 -82.0998 0.5333 0.2678 0.2260

JOB |

Energies

Energy Value Units
SCF Done: -870.653052156 Eh
Zero-point correction 0.137778 Eh
Thermal correction to Energy 0.148103 Eh
Thermal correction to Enthalpy 0.149047 Eh
Thermal correction to Gibbs Free Energy 0.100741 Eh
Sum of electronic and zero-point Energies -870.515274 Eh
Sum of electronic and thermal Energies -870.504949 Eh
Sum of electronic and thermal Enthalpies -870.504005 Eh
Sum of electronic and thermal Free Energies -870.552311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1412 2.7043 0.0074 4.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0567 -68.7350 -82.1053 -0.6918 0.1017 0.0229

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