GENERAL INFO

Title: 000001082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 3 O 7 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: -1518.07390478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9542 2.2636 0.2283 2.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0912 -129.5427 -136.2800 0.3422 15.9073 7.0680

JOB |

Energies

Energy Value Units
SCF Done: -1518.07378186 Eh
Zero-point correction 0.316654 Eh
Thermal correction to Energy 0.341300 Eh
Thermal correction to Enthalpy 0.342244 Eh
Thermal correction to Gibbs Free Energy 0.258241 Eh
Sum of electronic and zero-point Energies -1517.757128 Eh
Sum of electronic and thermal Energies -1517.732482 Eh
Sum of electronic and thermal Enthalpies -1517.731538 Eh
Sum of electronic and thermal Free Energies -1517.815541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1037 2.1376 -0.0354 2.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0466 -129.1288 -138.1437 -1.1156 15.7415 -7.1172

Report data Creative Commons License
This HTML file Creative Commons License