GENERAL INFO

Title: 000256788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N7OS
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: -1165.82112035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3737 3.0597 0.3595 3.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5651 -83.5979 -108.3894 13.7366 0.4787 2.0497

JOB |

Energies

Energy Value Units
SCF Done: -1165.82111648 Eh
Zero-point correction 0.185786 Eh
Thermal correction to Energy 0.201350 Eh
Thermal correction to Enthalpy 0.202294 Eh
Thermal correction to Gibbs Free Energy 0.142736 Eh
Sum of electronic and zero-point Energies -1165.635331 Eh
Sum of electronic and thermal Energies -1165.619767 Eh
Sum of electronic and thermal Enthalpies -1165.618823 Eh
Sum of electronic and thermal Free Energies -1165.678381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4229 3.0418 0.0063 3.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6749 -84.2001 -108.5029 -14.9420 -0.0248 0.0010

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