GENERAL INFO

Title: 000126104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 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: -1332.12254924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1595 -0.3343 -3.0158 3.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0303 -118.0679 -117.2812 0.8496 12.6235 -2.9271

JOB |

Energies

Energy Value Units
SCF Done: -1332.12245191 Eh
Zero-point correction 0.264365 Eh
Thermal correction to Energy 0.284054 Eh
Thermal correction to Enthalpy 0.284998 Eh
Thermal correction to Gibbs Free Energy 0.210087 Eh
Sum of electronic and zero-point Energies -1331.858087 Eh
Sum of electronic and thermal Energies -1331.838398 Eh
Sum of electronic and thermal Enthalpies -1331.837454 Eh
Sum of electronic and thermal Free Energies -1331.912365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1334 2.3284 1.9472 3.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2558 -120.9067 -114.1594 -9.4748 -8.5500 0.4784

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