GENERAL INFO

Title: 000135753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 6 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: -1483.32176184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7261 0.0533 -0.1465 0.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8355 -150.7532 -142.9603 11.7640 10.9574 6.2746

JOB |

Energies

Energy Value Units
SCF Done: -1483.32174877 Eh
Zero-point correction 0.277619 Eh
Thermal correction to Energy 0.300893 Eh
Thermal correction to Enthalpy 0.301837 Eh
Thermal correction to Gibbs Free Energy 0.218386 Eh
Sum of electronic and zero-point Energies -1483.044130 Eh
Sum of electronic and thermal Energies -1483.020856 Eh
Sum of electronic and thermal Enthalpies -1483.019912 Eh
Sum of electronic and thermal Free Energies -1483.103363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7294 0.0316 0.1332 0.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8378 -148.6028 -145.6566 -13.3704 7.4315 -6.8043

Report data Creative Commons License
This HTML file Creative Commons License