GENERAL INFO

Title: 000250755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N3O4S
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: -1291.45705492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3245 5.2811 -2.0695 5.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8573 -115.1756 -118.9555 -0.8607 7.2011 1.1800

JOB |

Energies

Energy Value Units
SCF Done: -1291.45706534 Eh
Zero-point correction 0.282057 Eh
Thermal correction to Energy 0.303010 Eh
Thermal correction to Enthalpy 0.303955 Eh
Thermal correction to Gibbs Free Energy 0.229720 Eh
Sum of electronic and zero-point Energies -1291.175008 Eh
Sum of electronic and thermal Energies -1291.154055 Eh
Sum of electronic and thermal Enthalpies -1291.153111 Eh
Sum of electronic and thermal Free Energies -1291.227346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0968 -5.3382 1.9414 5.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5435 -115.6696 -118.3259 0.8532 -7.2313 0.8663

Report data Creative Commons License
This HTML file Creative Commons License