GENERAL INFO

Title: 000097278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 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: -1121.54949591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0234 -3.4364 -5.5051 8.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2320 -100.4245 -106.0297 -18.3121 15.2643 0.1267

JOB |

Energies

Energy Value Units
SCF Done: -1121.54950415 Eh
Zero-point correction 0.229374 Eh
Thermal correction to Energy 0.246357 Eh
Thermal correction to Enthalpy 0.247301 Eh
Thermal correction to Gibbs Free Energy 0.183819 Eh
Sum of electronic and zero-point Energies -1121.320130 Eh
Sum of electronic and thermal Energies -1121.303148 Eh
Sum of electronic and thermal Enthalpies -1121.302203 Eh
Sum of electronic and thermal Free Energies -1121.365685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1187 -2.9851 5.6609 8.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3667 -101.4952 -106.2141 19.9352 13.1209 -0.7171

Report data Creative Commons License
This HTML file Creative Commons License