GENERAL INFO

Title: 000038477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 3 O 2 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: -869.937534289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7773 2.4415 1.1689 3.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9039 -73.0607 -64.2907 1.2984 1.8302 -4.9685

JOB |

Energies

Energy Value Units
SCF Done: -869.937548258 Eh
Zero-point correction 0.142148 Eh
Thermal correction to Energy 0.153921 Eh
Thermal correction to Enthalpy 0.154865 Eh
Thermal correction to Gibbs Free Energy 0.104096 Eh
Sum of electronic and zero-point Energies -869.795400 Eh
Sum of electronic and thermal Energies -869.783627 Eh
Sum of electronic and thermal Enthalpies -869.782683 Eh
Sum of electronic and thermal Free Energies -869.833453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0548 0.5177 0.9405 3.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0208 -60.0664 -63.7601 11.5370 4.1504 -1.7384

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