GENERAL INFO

Title: 000191651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115056
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: -891.981971178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2483 -1.2948 -1.3550 3.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7523 -83.8404 -66.8970 -3.2451 7.4986 3.1348

JOB |

Energies

Energy Value Units
SCF Done: -891.981988126 Eh
Zero-point correction 0.163323 Eh
Thermal correction to Energy 0.174024 Eh
Thermal correction to Enthalpy 0.174968 Eh
Thermal correction to Gibbs Free Energy 0.126709 Eh
Sum of electronic and zero-point Energies -891.818665 Eh
Sum of electronic and thermal Energies -891.807964 Eh
Sum of electronic and thermal Enthalpies -891.807020 Eh
Sum of electronic and thermal Free Energies -891.855279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4953 0.3224 1.3213 3.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3769 -86.2975 -65.9731 0.4119 6.5072 -3.1754

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