GENERAL INFO

Title: 000292691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3S
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: -870.613176541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3045 -2.5063 0.0001 2.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1919 -73.2233 -82.1118 7.4027 0.0022 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -870.613175613 Eh
Zero-point correction 0.136432 Eh
Thermal correction to Energy 0.146668 Eh
Thermal correction to Enthalpy 0.147612 Eh
Thermal correction to Gibbs Free Energy 0.100085 Eh
Sum of electronic and zero-point Energies -870.476744 Eh
Sum of electronic and thermal Energies -870.466508 Eh
Sum of electronic and thermal Enthalpies -870.465564 Eh
Sum of electronic and thermal Free Energies -870.513091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3319 2.4918 -0.0001 2.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3197 -74.4299 -82.1119 -6.6211 -0.0018 -0.0021

Report data Creative Commons License
This HTML file Creative Commons License