GENERAL INFO

Title: 000262692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O4S
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: -1212.90096519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1823 4.9230 -2.1429 8.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0396 -111.0219 -111.0028 -13.1363 5.0060 -4.8807

JOB |

Energies

Energy Value Units
SCF Done: -1212.90097592 Eh
Zero-point correction 0.228865 Eh
Thermal correction to Energy 0.244935 Eh
Thermal correction to Enthalpy 0.245879 Eh
Thermal correction to Gibbs Free Energy 0.185241 Eh
Sum of electronic and zero-point Energies -1212.672111 Eh
Sum of electronic and thermal Energies -1212.656041 Eh
Sum of electronic and thermal Enthalpies -1212.655097 Eh
Sum of electronic and thermal Free Energies -1212.715735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3930 -4.4145 -2.5048 8.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4064 -113.8108 -111.3378 -13.1290 -5.6212 3.1418

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