GENERAL INFO

Title: 000097561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 5 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: -1350.34067150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1225 1.0930 5.8679 10.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4231 -127.7760 -128.1515 14.7874 4.5009 2.3142

JOB |

Energies

Energy Value Units
SCF Done: -1350.34063450 Eh
Zero-point correction 0.296051 Eh
Thermal correction to Energy 0.317397 Eh
Thermal correction to Enthalpy 0.318341 Eh
Thermal correction to Gibbs Free Energy 0.244206 Eh
Sum of electronic and zero-point Energies -1350.044584 Eh
Sum of electronic and thermal Energies -1350.023238 Eh
Sum of electronic and thermal Enthalpies -1350.022294 Eh
Sum of electronic and thermal Free Energies -1350.096429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9709 -2.8263 -5.5112 10.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7867 -126.3610 -130.0904 -15.7011 -0.1332 1.9583

Report data Creative Commons License
This HTML file Creative Commons License