GENERAL INFO

Title: 000208340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 3 O 1 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: -832.817454518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6540 3.5555 -0.3896 3.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8940 -75.8603 -65.1361 1.6799 -0.3475 1.8204

JOB |

Energies

Energy Value Units
SCF Done: -832.817496377 Eh
Zero-point correction 0.146463 Eh
Thermal correction to Energy 0.157426 Eh
Thermal correction to Enthalpy 0.158370 Eh
Thermal correction to Gibbs Free Energy 0.109532 Eh
Sum of electronic and zero-point Energies -832.671034 Eh
Sum of electronic and thermal Energies -832.660071 Eh
Sum of electronic and thermal Enthalpies -832.659126 Eh
Sum of electronic and thermal Free Energies -832.707964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6514 -3.5698 0.2304 3.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9171 -78.2131 -64.8555 1.9633 0.0122 0.3245

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