GENERAL INFO

Title: 000125014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 O 5 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: -1288.00955361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1850 -0.4782 2.8400 9.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6388 -117.7178 -114.9271 29.9928 4.7544 -2.4028

JOB |

Energies

Energy Value Units
SCF Done: -1288.00955685 Eh
Zero-point correction 0.228645 Eh
Thermal correction to Energy 0.246788 Eh
Thermal correction to Enthalpy 0.247732 Eh
Thermal correction to Gibbs Free Energy 0.180905 Eh
Sum of electronic and zero-point Energies -1287.780912 Eh
Sum of electronic and thermal Energies -1287.762769 Eh
Sum of electronic and thermal Enthalpies -1287.761825 Eh
Sum of electronic and thermal Free Energies -1287.828652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2252 0.2334 2.7391 9.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0451 -114.7889 -114.4678 29.2533 3.2589 -2.8092

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