GENERAL INFO

Title: 000248035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2OS
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: -817.818989195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0230 -1.6356 0.6541 1.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7302 -67.9615 -74.9097 -0.1833 -0.1566 -5.3415

JOB |

Energies

Energy Value Units
SCF Done: -817.818939541 Eh
Zero-point correction 0.174419 Eh
Thermal correction to Energy 0.185915 Eh
Thermal correction to Enthalpy 0.186859 Eh
Thermal correction to Gibbs Free Energy 0.137348 Eh
Sum of electronic and zero-point Energies -817.644521 Eh
Sum of electronic and thermal Energies -817.633024 Eh
Sum of electronic and thermal Enthalpies -817.632080 Eh
Sum of electronic and thermal Free Energies -817.681591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0088 1.7024 0.4513 1.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7266 -66.2655 -75.9963 -0.0069 -0.0383 4.6026

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