GENERAL INFO

Title: 000081899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 2 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: -775.394050605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3779 -0.4792 0.8212 1.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3825 -57.7428 -55.6129 -12.9997 -1.0258 4.1524

JOB |

Energies

Energy Value Units
SCF Done: -775.394062130 Eh
Zero-point correction 0.098846 Eh
Thermal correction to Energy 0.108390 Eh
Thermal correction to Enthalpy 0.109334 Eh
Thermal correction to Gibbs Free Energy 0.061995 Eh
Sum of electronic and zero-point Energies -775.295216 Eh
Sum of electronic and thermal Energies -775.285672 Eh
Sum of electronic and thermal Enthalpies -775.284728 Eh
Sum of electronic and thermal Free Energies -775.332067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3826 0.5492 0.7740 1.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7842 -59.9197 -54.9437 -12.0971 2.3154 -3.1561

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