GENERAL INFO

Title: 000293139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O3S2
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: -1572.42787503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0563 -5.5602 2.3524 6.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5415 -124.3564 -121.0991 -8.0639 -19.1091 3.3811

JOB |

Energies

Energy Value Units
SCF Done: -1572.42791540 Eh
Zero-point correction 0.204084 Eh
Thermal correction to Energy 0.222562 Eh
Thermal correction to Enthalpy 0.223506 Eh
Thermal correction to Gibbs Free Energy 0.155180 Eh
Sum of electronic and zero-point Energies -1572.223832 Eh
Sum of electronic and thermal Energies -1572.205353 Eh
Sum of electronic and thermal Enthalpies -1572.204409 Eh
Sum of electronic and thermal Free Energies -1572.272736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1640 -4.9884 3.3010 6.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2496 -124.2548 -122.7775 -11.5670 -17.3261 3.6468

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