GENERAL INFO

Title: 000002591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -1425.22918488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4312 -2.4167 -7.2473 7.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0638 -152.5740 -139.1464 30.5414 -7.9204 6.8351

JOB |

Energies

Energy Value Units
SCF Done: -1425.22915141 Eh
Zero-point correction 0.285008 Eh
Thermal correction to Energy 0.306649 Eh
Thermal correction to Enthalpy 0.307593 Eh
Thermal correction to Gibbs Free Energy 0.231784 Eh
Sum of electronic and zero-point Energies -1424.944143 Eh
Sum of electronic and thermal Energies -1424.922502 Eh
Sum of electronic and thermal Enthalpies -1424.921558 Eh
Sum of electronic and thermal Free Energies -1424.997367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5767 -2.9580 6.5693 7.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4525 -125.9509 -143.7191 -27.6511 -13.8711 -7.7921

Report data Creative Commons License
This HTML file Creative Commons License