GENERAL INFO

Title: 000285199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O4S
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: -1329.32264737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1386 3.2031 6.3419 7.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4808 -142.4770 -127.9123 14.3908 -3.8247 1.5700

JOB |

Energies

Energy Value Units
SCF Done: -1329.32264466 Eh
Zero-point correction 0.283475 Eh
Thermal correction to Energy 0.305133 Eh
Thermal correction to Enthalpy 0.306077 Eh
Thermal correction to Gibbs Free Energy 0.230221 Eh
Sum of electronic and zero-point Energies -1329.039170 Eh
Sum of electronic and thermal Energies -1329.017512 Eh
Sum of electronic and thermal Enthalpies -1329.016568 Eh
Sum of electronic and thermal Free Energies -1329.092423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5636 -2.4341 -6.8322 7.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8171 -143.3956 -128.7794 -12.2477 6.5191 -1.3422

Report data Creative Commons License
This HTML file Creative Commons License