GENERAL INFO

Title: 000100063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 2 S 1
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: -1046.55626816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6313 -0.3502 1.4489 4.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8930 -94.2603 -100.6493 -9.3920 -6.6318 0.0324

JOB |

Energies

Energy Value Units
SCF Done: -1046.55620995 Eh
Zero-point correction 0.229705 Eh
Thermal correction to Energy 0.245551 Eh
Thermal correction to Enthalpy 0.246496 Eh
Thermal correction to Gibbs Free Energy 0.183086 Eh
Sum of electronic and zero-point Energies -1046.326505 Eh
Sum of electronic and thermal Energies -1046.310658 Eh
Sum of electronic and thermal Enthalpies -1046.309714 Eh
Sum of electronic and thermal Free Energies -1046.373124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6117 -0.4047 1.4958 4.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6811 -91.8678 -99.3975 -11.5013 -2.3456 -2.4857

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