GENERAL INFO

Title: 000231303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O3S
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: -1307.03073359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5911 6.5172 -3.3148 7.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0262 -126.1938 -109.0692 23.7735 -21.9418 -1.9085

JOB |

Energies

Energy Value Units
SCF Done: -1307.03071502 Eh
Zero-point correction 0.253153 Eh
Thermal correction to Energy 0.273090 Eh
Thermal correction to Enthalpy 0.274034 Eh
Thermal correction to Gibbs Free Energy 0.202589 Eh
Sum of electronic and zero-point Energies -1306.777562 Eh
Sum of electronic and thermal Energies -1306.757625 Eh
Sum of electronic and thermal Enthalpies -1306.756681 Eh
Sum of electronic and thermal Free Energies -1306.828126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7624 -6.1722 -3.5509 7.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3705 -125.9141 -123.3955 -24.5729 -7.2447 -8.8472

Report data Creative Commons License
This HTML file Creative Commons License