GENERAL INFO

Title: 000168711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1215.14805696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7477 -0.2235 5.6681 10.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4730 -98.3541 -106.1341 8.7602 -8.8862 8.8906

JOB |

Energies

Energy Value Units
SCF Done: -1215.14811244 Eh
Zero-point correction 0.261140 Eh
Thermal correction to Energy 0.281603 Eh
Thermal correction to Enthalpy 0.282547 Eh
Thermal correction to Gibbs Free Energy 0.211355 Eh
Sum of electronic and zero-point Energies -1214.886972 Eh
Sum of electronic and thermal Energies -1214.866509 Eh
Sum of electronic and thermal Enthalpies -1214.865565 Eh
Sum of electronic and thermal Free Energies -1214.936758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2643 -1.8932 5.2560 10.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4133 -93.2150 -113.6014 6.0783 7.8250 -3.4619

Report data Creative Commons License
This HTML file Creative Commons License