GENERAL INFO

Title: 000130741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 2 O 1 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: -1098.15415869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5128 0.5401 3.6478 4.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6528 -63.8460 -61.9408 -1.7883 -2.4910 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1098.15408913 Eh
Zero-point correction 0.097439 Eh
Thermal correction to Energy 0.105693 Eh
Thermal correction to Enthalpy 0.106637 Eh
Thermal correction to Gibbs Free Energy 0.063899 Eh
Sum of electronic and zero-point Energies -1098.056650 Eh
Sum of electronic and thermal Energies -1098.048396 Eh
Sum of electronic and thermal Enthalpies -1098.047452 Eh
Sum of electronic and thermal Free Energies -1098.090190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6519 -0.1544 3.5856 4.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9900 -63.3574 -60.9754 -1.0946 3.2158 -0.7423

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