GENERAL INFO

Title: 000091192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 O 4 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: -1366.05771377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7545 2.3457 -3.0840 4.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9220 -124.9936 -130.8035 9.2142 10.7005 2.7306

JOB |

Energies

Energy Value Units
SCF Done: -1366.05774056 Eh
Zero-point correction 0.266292 Eh
Thermal correction to Energy 0.288005 Eh
Thermal correction to Enthalpy 0.288949 Eh
Thermal correction to Gibbs Free Energy 0.211483 Eh
Sum of electronic and zero-point Energies -1365.791449 Eh
Sum of electronic and thermal Energies -1365.769736 Eh
Sum of electronic and thermal Enthalpies -1365.768792 Eh
Sum of electronic and thermal Free Energies -1365.846257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8191 2.3618 -3.0337 4.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1418 -126.0733 -130.4689 12.6214 11.1195 1.6533

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