GENERAL INFO

Title: 000158873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1367.23461465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7246 -3.6239 2.0301 4.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3345 -145.7795 -127.7985 6.1994 -4.3908 -6.8843

JOB |

Energies

Energy Value Units
SCF Done: -1367.23451236 Eh
Zero-point correction 0.286536 Eh
Thermal correction to Energy 0.308247 Eh
Thermal correction to Enthalpy 0.309191 Eh
Thermal correction to Gibbs Free Energy 0.235597 Eh
Sum of electronic and zero-point Energies -1366.947976 Eh
Sum of electronic and thermal Energies -1366.926265 Eh
Sum of electronic and thermal Enthalpies -1366.925321 Eh
Sum of electronic and thermal Free Energies -1366.998916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5731 -4.0279 -1.2376 4.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5187 -143.8550 -130.8998 -5.0316 -3.5984 9.9520

Report data Creative Commons License
This HTML file Creative Commons License