GENERAL INFO

Title: 000052997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 4 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: -1572.69797256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9378 -0.2407 -5.2059 7.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0800 -132.8362 -163.4703 -14.2040 -5.8539 4.6242

JOB |

Energies

Energy Value Units
SCF Done: -1572.69800567 Eh
Zero-point correction 0.297564 Eh
Thermal correction to Energy 0.323614 Eh
Thermal correction to Enthalpy 0.324558 Eh
Thermal correction to Gibbs Free Energy 0.237354 Eh
Sum of electronic and zero-point Energies -1572.400442 Eh
Sum of electronic and thermal Energies -1572.374392 Eh
Sum of electronic and thermal Enthalpies -1572.373448 Eh
Sum of electronic and thermal Free Energies -1572.460652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7133 1.4645 -5.2142 7.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1329 -131.5557 -163.9355 -14.2714 0.5098 3.6066

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