GENERAL INFO

Title: 000091756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 6 O 6 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: -1758.41629490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7146 -0.8332 3.7444 4.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5151 -137.6246 -181.0084 33.7484 14.4387 0.8716

JOB |

Energies

Energy Value Units
SCF Done: -1758.41635050 Eh
Zero-point correction 0.335118 Eh
Thermal correction to Energy 0.363825 Eh
Thermal correction to Enthalpy 0.364769 Eh
Thermal correction to Gibbs Free Energy 0.272107 Eh
Sum of electronic and zero-point Energies -1758.081232 Eh
Sum of electronic and thermal Energies -1758.052526 Eh
Sum of electronic and thermal Enthalpies -1758.051581 Eh
Sum of electronic and thermal Free Energies -1758.144244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4812 0.0216 -3.9916 4.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8417 -139.1798 -179.9179 -35.1003 6.0445 10.3344

Report data Creative Commons License
This HTML file Creative Commons License