GENERAL INFO

Title: 000208600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 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: -1174.40483722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3036 -4.5840 -1.7439 5.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9439 -118.2442 -103.5868 -8.4333 -2.4192 -2.3838

JOB |

Energies

Energy Value Units
SCF Done: -1174.40479216 Eh
Zero-point correction 0.203285 Eh
Thermal correction to Energy 0.218586 Eh
Thermal correction to Enthalpy 0.219530 Eh
Thermal correction to Gibbs Free Energy 0.159259 Eh
Sum of electronic and zero-point Energies -1174.201507 Eh
Sum of electronic and thermal Energies -1174.186206 Eh
Sum of electronic and thermal Enthalpies -1174.185262 Eh
Sum of electronic and thermal Free Energies -1174.245534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3372 2.2487 -4.3330 5.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3201 -108.9101 -110.8051 -4.4604 6.3773 6.6204

Report data Creative Commons License
This HTML file Creative Commons License