GENERAL INFO

Title: 000210641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2OS
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: -972.595948491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1804 3.1585 0.9146 3.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1959 -94.9400 -92.9294 2.0662 -1.6661 3.3213

JOB |

Energies

Energy Value Units
SCF Done: -972.595870271 Eh
Zero-point correction 0.246346 Eh
Thermal correction to Energy 0.261030 Eh
Thermal correction to Enthalpy 0.261975 Eh
Thermal correction to Gibbs Free Energy 0.206545 Eh
Sum of electronic and zero-point Energies -972.349524 Eh
Sum of electronic and thermal Energies -972.334840 Eh
Sum of electronic and thermal Enthalpies -972.333896 Eh
Sum of electronic and thermal Free Energies -972.389325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8098 3.4240 -0.7544 3.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7298 -93.6125 -93.4216 -2.9247 -1.9180 -3.4063

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