GENERAL INFO

Title: 000298358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O2S
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: -1021.95478664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0853 -3.1393 -2.5358 4.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0560 -89.0067 -98.0786 3.6316 9.0342 -0.9000

JOB |

Energies

Energy Value Units
SCF Done: -1021.95472948 Eh
Zero-point correction 0.165093 Eh
Thermal correction to Energy 0.178515 Eh
Thermal correction to Enthalpy 0.179459 Eh
Thermal correction to Gibbs Free Energy 0.123320 Eh
Sum of electronic and zero-point Energies -1021.789637 Eh
Sum of electronic and thermal Energies -1021.776215 Eh
Sum of electronic and thermal Enthalpies -1021.775271 Eh
Sum of electronic and thermal Free Energies -1021.831409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1674 2.7004 -2.9957 4.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3658 -88.6627 -95.9568 1.2806 -9.2638 -1.3779

Report data Creative Commons License
This HTML file Creative Commons License