GENERAL INFO

Title: 000230566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O2S
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: -1008.31185577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0642 -1.2212 -4.5001 4.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7907 -89.0803 -98.2425 -15.0509 4.9963 0.9836

JOB |

Energies

Energy Value Units
SCF Done: -1008.31181044 Eh
Zero-point correction 0.220078 Eh
Thermal correction to Energy 0.235740 Eh
Thermal correction to Enthalpy 0.236684 Eh
Thermal correction to Gibbs Free Energy 0.176096 Eh
Sum of electronic and zero-point Energies -1008.091732 Eh
Sum of electronic and thermal Energies -1008.076070 Eh
Sum of electronic and thermal Enthalpies -1008.075126 Eh
Sum of electronic and thermal Free Energies -1008.135715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3391 3.9506 -2.4542 4.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1027 -94.9855 -99.3148 -6.2028 -11.7589 1.2866

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