GENERAL INFO

Title: 000042652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 4 O 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: -1150.09616274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4476 -8.1526 -0.0010 11.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5502 -97.5085 -100.7238 15.0268 -0.0275 -0.0155

JOB |

Energies

Energy Value Units
SCF Done: -1150.09618058 Eh
Zero-point correction 0.142799 Eh
Thermal correction to Energy 0.157069 Eh
Thermal correction to Enthalpy 0.158013 Eh
Thermal correction to Gibbs Free Energy 0.097142 Eh
Sum of electronic and zero-point Energies -1149.953381 Eh
Sum of electronic and thermal Energies -1149.939111 Eh
Sum of electronic and thermal Enthalpies -1149.938167 Eh
Sum of electronic and thermal Free Energies -1149.999039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0743 -7.5328 0.0010 11.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8197 -96.7739 -100.7238 -18.0098 -0.0279 0.0160

Report data Creative Commons License
This HTML file Creative Commons License