GENERAL INFO

Title: 000065666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -947.938872995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2205 0.2807 -3.1521 4.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5127 -90.0795 -91.2526 12.0686 3.7061 2.0427

JOB |

Energies

Energy Value Units
SCF Done: -947.938836114 Eh
Zero-point correction 0.170964 Eh
Thermal correction to Energy 0.183034 Eh
Thermal correction to Enthalpy 0.183978 Eh
Thermal correction to Gibbs Free Energy 0.129326 Eh
Sum of electronic and zero-point Energies -947.767872 Eh
Sum of electronic and thermal Energies -947.755802 Eh
Sum of electronic and thermal Enthalpies -947.754858 Eh
Sum of electronic and thermal Free Energies -947.809510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2553 1.2636 2.8627 4.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9644 -91.2219 -89.8323 -10.4569 7.7515 -1.8773

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