GENERAL INFO

Title: 000130998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -1462.14053345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8520 -1.5680 3.2884 6.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1956 -141.0404 -147.9691 -29.1686 -9.9853 5.4850

JOB |

Energies

Energy Value Units
SCF Done: -1462.14058536 Eh
Zero-point correction 0.268622 Eh
Thermal correction to Energy 0.290533 Eh
Thermal correction to Enthalpy 0.291477 Eh
Thermal correction to Gibbs Free Energy 0.213655 Eh
Sum of electronic and zero-point Energies -1461.871963 Eh
Sum of electronic and thermal Energies -1461.850052 Eh
Sum of electronic and thermal Enthalpies -1461.849108 Eh
Sum of electronic and thermal Free Energies -1461.926930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7532 -0.3120 -3.7839 6.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9750 -140.3120 -151.2438 29.4625 0.5606 -1.8937

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