GENERAL INFO

Title: 000231409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2OS
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: -816.809057262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4313 3.3061 0.8427 3.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6749 -71.3087 -67.8184 13.6397 1.6481 1.5151

JOB |

Energies

Energy Value Units
SCF Done: -816.809068190 Eh
Zero-point correction 0.157341 Eh
Thermal correction to Energy 0.168482 Eh
Thermal correction to Enthalpy 0.169426 Eh
Thermal correction to Gibbs Free Energy 0.118964 Eh
Sum of electronic and zero-point Energies -816.651728 Eh
Sum of electronic and thermal Energies -816.640587 Eh
Sum of electronic and thermal Enthalpies -816.639642 Eh
Sum of electronic and thermal Free Energies -816.690104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5081 -3.2325 0.9820 3.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6393 -71.9309 -67.4470 14.4263 -2.6157 -1.7081

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