GENERAL INFO

Title: 000276690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174539
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: -816.784777228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8525 3.5465 -1.2632 4.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4194 -66.5175 -66.9696 6.7811 -2.8249 -3.9965

JOB |

Energies

Energy Value Units
SCF Done: -816.784784130 Eh
Zero-point correction 0.155216 Eh
Thermal correction to Energy 0.166151 Eh
Thermal correction to Enthalpy 0.167095 Eh
Thermal correction to Gibbs Free Energy 0.117904 Eh
Sum of electronic and zero-point Energies -816.629568 Eh
Sum of electronic and thermal Energies -816.618633 Eh
Sum of electronic and thermal Enthalpies -816.617689 Eh
Sum of electronic and thermal Free Energies -816.666880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6714 3.6781 1.1333 4.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1526 -67.8646 -66.7707 -5.7377 -1.8950 4.1738

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