GENERAL INFO

Title: 000100666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 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: -1479.29281401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3283 3.4600 -0.4761 4.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1896 -140.1098 -136.6540 -4.5549 -11.6067 2.7472

JOB |

Energies

Energy Value Units
SCF Done: -1479.29277336 Eh
Zero-point correction 0.273478 Eh
Thermal correction to Energy 0.297500 Eh
Thermal correction to Enthalpy 0.298444 Eh
Thermal correction to Gibbs Free Energy 0.215553 Eh
Sum of electronic and zero-point Energies -1479.019296 Eh
Sum of electronic and thermal Energies -1478.995273 Eh
Sum of electronic and thermal Enthalpies -1478.994329 Eh
Sum of electronic and thermal Free Energies -1479.077221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2448 1.0991 3.3975 4.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9240 -131.7671 -140.0933 17.3289 -6.1315 -2.6473

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