GENERAL INFO

Title: 000135913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 3 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: -1327.84425114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2279 -0.9641 -6.7039 7.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3009 -126.0422 -129.4043 8.6222 27.4666 3.2478

JOB |

Energies

Energy Value Units
SCF Done: -1327.84426911 Eh
Zero-point correction 0.248683 Eh
Thermal correction to Energy 0.268125 Eh
Thermal correction to Enthalpy 0.269070 Eh
Thermal correction to Gibbs Free Energy 0.199477 Eh
Sum of electronic and zero-point Energies -1327.595586 Eh
Sum of electronic and thermal Energies -1327.576144 Eh
Sum of electronic and thermal Enthalpies -1327.575200 Eh
Sum of electronic and thermal Free Energies -1327.644792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2872 -0.6494 6.7217 7.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3363 -126.8032 -129.3956 -7.8204 24.5392 -2.9168

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