GENERAL INFO

Title: 000100512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 4 O 2 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: -1152.23069423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1069 6.3880 -2.0533 8.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0376 -105.3590 -106.6947 -11.1704 0.6072 -0.5965

JOB |

Energies

Energy Value Units
SCF Done: -1152.23066744 Eh
Zero-point correction 0.170436 Eh
Thermal correction to Energy 0.184718 Eh
Thermal correction to Enthalpy 0.185662 Eh
Thermal correction to Gibbs Free Energy 0.126669 Eh
Sum of electronic and zero-point Energies -1152.060231 Eh
Sum of electronic and thermal Energies -1152.045950 Eh
Sum of electronic and thermal Enthalpies -1152.045005 Eh
Sum of electronic and thermal Free Energies -1152.103998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8065 6.1145 -0.0013 8.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3495 -100.4099 -107.1253 -10.9359 0.0716 -0.0100

Report data Creative Commons License
This HTML file Creative Commons License