GENERAL INFO

Title: 000004347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 3 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: -1273.77797527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4359 0.5719 -3.5079 4.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8906 -138.1710 -121.6086 -22.3336 -10.0826 -2.7396

JOB |

Energies

Energy Value Units
SCF Done: -1273.77798137 Eh
Zero-point correction 0.254855 Eh
Thermal correction to Energy 0.274407 Eh
Thermal correction to Enthalpy 0.275351 Eh
Thermal correction to Gibbs Free Energy 0.201807 Eh
Sum of electronic and zero-point Energies -1273.523127 Eh
Sum of electronic and thermal Energies -1273.503575 Eh
Sum of electronic and thermal Enthalpies -1273.502630 Eh
Sum of electronic and thermal Free Energies -1273.576174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6330 -0.1924 -3.4051 4.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3316 -139.6080 -120.1745 -22.7776 6.6827 0.2098

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