GENERAL INFO

Title: 000114629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -891.993842463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8825 1.4675 2.2682 3.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5915 -87.4213 -71.6747 11.2804 5.5506 2.1624

JOB |

Energies

Energy Value Units
SCF Done: -891.993845173 Eh
Zero-point correction 0.162949 Eh
Thermal correction to Energy 0.174974 Eh
Thermal correction to Enthalpy 0.175918 Eh
Thermal correction to Gibbs Free Energy 0.122818 Eh
Sum of electronic and zero-point Energies -891.830896 Eh
Sum of electronic and thermal Energies -891.818871 Eh
Sum of electronic and thermal Enthalpies -891.817927 Eh
Sum of electronic and thermal Free Energies -891.871028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8327 -1.6251 2.2231 3.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4486 -86.8805 -71.6528 10.9769 -3.9762 -3.3958

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