GENERAL INFO

Title: 000082540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 O 4 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: -1388.19974243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8066 -1.7644 2.5801 4.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9609 -128.5641 -136.1223 -3.1384 15.2328 3.6985

JOB |

Energies

Energy Value Units
SCF Done: -1388.19975427 Eh
Zero-point correction 0.285640 Eh
Thermal correction to Energy 0.307557 Eh
Thermal correction to Enthalpy 0.308501 Eh
Thermal correction to Gibbs Free Energy 0.234570 Eh
Sum of electronic and zero-point Energies -1387.914114 Eh
Sum of electronic and thermal Energies -1387.892198 Eh
Sum of electronic and thermal Enthalpies -1387.891253 Eh
Sum of electronic and thermal Free Energies -1387.965184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0735 2.3939 1.5699 4.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8779 -131.0582 -131.1929 -7.6361 -12.3787 -3.9415

Report data Creative Commons License
This HTML file Creative Commons License