GENERAL INFO

Title: 000157770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 3 O 3 S 2
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: -1380.90153848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1585 3.5217 -1.8023 4.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5388 -95.8851 -97.7826 8.1065 -0.0611 1.3229

JOB |

Energies

Energy Value Units
SCF Done: -1380.90154749 Eh
Zero-point correction 0.150189 Eh
Thermal correction to Energy 0.165964 Eh
Thermal correction to Enthalpy 0.166908 Eh
Thermal correction to Gibbs Free Energy 0.106110 Eh
Sum of electronic and zero-point Energies -1380.751359 Eh
Sum of electronic and thermal Energies -1380.735584 Eh
Sum of electronic and thermal Enthalpies -1380.734639 Eh
Sum of electronic and thermal Free Energies -1380.795438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4721 2.6474 -1.1160 4.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1270 -86.4402 -97.3963 12.6422 -0.1479 1.2492

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